REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vlk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.741 174.900 -0.265 0.000 0.946 1 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 2 S N -0.151 115.414 115.700 -0.225 0.000 2.566 2 S HA 0.468 4.938 4.470 0.000 0.000 0.280 2 S C -0.322 174.030 174.600 -0.413 0.000 1.343 2 S CA 0.400 58.482 58.200 -0.196 0.000 1.036 2 S CB 0.270 63.403 63.200 -0.112 0.000 0.866 2 S HN 0.554 nan 8.310 nan 0.000 0.526 3 H N -0.558 118.494 119.070 -0.032 0.000 2.949 3 H HA 0.685 5.241 4.556 -0.000 0.000 0.356 3 H C -0.484 174.816 175.328 -0.046 0.000 1.212 3 H CA -0.667 55.342 56.048 -0.065 0.000 1.136 3 H CB 1.857 31.517 29.762 -0.168 0.000 1.869 3 H HN 0.665 nan 8.280 nan 0.000 0.556 4 S N 1.065 116.836 115.700 0.119 0.000 2.550 4 S HA 0.552 5.022 4.470 0.000 0.000 0.270 4 S C -1.192 173.464 174.600 0.094 0.000 1.145 4 S CA -0.988 57.264 58.200 0.086 0.000 0.852 4 S CB 1.845 65.080 63.200 0.058 0.000 1.119 4 S HN 0.632 nan 8.310 nan 0.000 0.465 5 M N 2.423 122.086 119.600 0.104 0.000 2.327 5 M HA 0.619 5.099 4.480 0.000 0.000 0.298 5 M C -1.654 174.673 176.300 0.045 0.000 1.065 5 M CA -0.374 54.992 55.300 0.111 0.000 0.916 5 M CB 1.595 34.298 32.600 0.172 0.000 1.630 5 M HN 0.817 nan 8.290 nan 0.000 0.442 6 R N 3.762 124.212 120.500 -0.085 0.000 2.621 6 R HA 0.435 4.775 4.340 0.000 0.000 0.284 6 R C -2.134 173.799 176.300 -0.612 0.000 0.998 6 R CA -0.606 55.294 56.100 -0.334 0.000 0.895 6 R CB 2.027 32.048 30.300 -0.465 0.000 1.195 6 R HN 0.691 nan 8.270 nan 0.000 0.450 7 Y N 1.654 121.616 120.300 -0.563 0.000 2.352 7 Y HA 0.476 5.026 4.550 -0.000 0.000 0.339 7 Y C -0.263 175.077 175.900 -0.934 0.000 0.992 7 Y CA -0.588 57.089 58.100 -0.704 0.000 1.100 7 Y CB 1.490 39.485 38.460 -0.775 0.000 1.192 7 Y HN 0.379 nan 8.280 nan 0.000 0.458 8 F N 3.823 123.504 119.950 -0.448 0.000 2.449 8 F HA 0.562 5.089 4.527 -0.000 0.000 0.342 8 F C -1.111 174.350 175.800 -0.565 0.000 1.127 8 F CA -0.962 56.843 58.000 -0.325 0.000 0.975 8 F CB 0.947 39.844 39.000 -0.172 0.000 1.146 8 F HN 0.214 nan 8.300 nan 0.000 0.444 9 F N 0.865 120.812 119.950 -0.005 0.000 2.507 9 F HA 0.649 5.176 4.527 0.000 0.000 0.325 9 F C -0.009 175.715 175.800 -0.126 0.000 1.116 9 F CA -0.887 57.006 58.000 -0.179 0.000 0.930 9 F CB 2.235 41.123 39.000 -0.186 0.000 1.146 9 F HN 0.233 nan 8.300 nan 0.000 0.447 10 T N 1.115 115.622 114.554 -0.079 0.000 2.863 10 T HA 0.584 4.934 4.350 0.000 0.000 0.285 10 T C -0.975 173.753 174.700 0.046 0.000 1.009 10 T CA -0.891 61.219 62.100 0.017 0.000 0.989 10 T CB 1.832 70.694 68.868 -0.010 0.000 1.004 10 T HN 0.529 nan 8.240 nan 0.000 0.455 11 S N 1.742 117.563 115.700 0.202 0.000 2.571 11 S HA 0.741 5.211 4.470 0.000 0.000 0.284 11 S C -1.398 173.335 174.600 0.221 0.000 1.128 11 S CA -0.520 57.861 58.200 0.301 0.000 0.970 11 S CB 0.888 64.357 63.200 0.449 0.000 1.039 11 S HN 0.508 nan 8.310 nan 0.000 0.485 12 V N 4.262 124.284 119.914 0.180 0.000 2.623 12 V HA 0.545 4.665 4.120 0.000 0.000 0.304 12 V C -0.034 176.131 176.094 0.119 0.000 1.054 12 V CA -0.844 61.530 62.300 0.124 0.000 0.882 12 V CB 1.974 33.839 31.823 0.070 0.000 1.002 12 V HN 0.989 nan 8.190 nan 0.000 0.424 13 S N 5.177 120.947 115.700 0.118 0.000 2.537 13 S HA 0.638 5.108 4.470 0.000 0.000 0.275 13 S C -0.137 174.503 174.600 0.067 0.000 1.272 13 S CA -0.821 57.444 58.200 0.109 0.000 1.050 13 S CB 0.785 64.073 63.200 0.146 0.000 0.961 13 S HN 0.817 nan 8.310 nan 0.000 0.496 14 R N 1.284 121.819 120.500 0.058 0.000 2.415 14 R HA 0.444 4.784 4.340 0.000 0.000 0.292 14 R C -3.390 172.931 176.300 0.035 0.000 1.295 14 R CA -1.877 54.244 56.100 0.035 0.000 1.137 14 R CB 0.715 31.033 30.300 0.029 0.000 1.135 14 R HN 0.365 nan 8.270 nan 0.000 0.560 15 P HA 0.155 nan 4.420 nan 0.000 0.284 15 P C 0.566 177.881 177.300 0.025 0.000 1.253 15 P CA 0.122 63.244 63.100 0.036 0.000 0.800 15 P CB 1.275 33.002 31.700 0.044 0.000 0.961 16 G N 2.270 111.085 108.800 0.025 0.000 2.390 16 G HA2 -0.303 3.657 3.960 0.000 0.000 0.299 16 G HA3 -0.303 3.657 3.960 0.000 0.000 0.299 16 G C 0.730 175.639 174.900 0.015 0.000 1.002 16 G CA 0.491 45.602 45.100 0.018 0.000 0.979 16 G HN 0.693 nan 8.290 nan 0.000 0.513 17 R N -1.629 118.881 120.500 0.018 0.000 2.371 17 R HA 0.371 4.711 4.340 0.000 0.000 0.261 17 R C 1.127 177.439 176.300 0.020 0.000 0.768 17 R CA 0.948 57.058 56.100 0.016 0.000 0.992 17 R CB -0.116 30.192 30.300 0.013 0.000 1.687 17 R HN 1.859 nan 8.270 nan 0.000 0.463 18 G N 1.206 110.021 108.800 0.025 0.000 2.416 18 G HA2 -0.184 3.776 3.960 0.000 0.000 0.203 18 G HA3 -0.184 3.776 3.960 0.000 0.000 0.203 18 G C -1.304 173.619 174.900 0.037 0.000 1.227 18 G CA -0.542 44.575 45.100 0.027 0.000 1.041 18 G HN 0.097 nan 8.290 nan 0.000 0.546 19 E N 1.554 121.778 120.200 0.040 0.000 2.383 19 E HA 0.423 4.773 4.350 0.000 0.000 0.264 19 E C -2.068 174.574 176.600 0.069 0.000 1.050 19 E CA -1.178 55.253 56.400 0.053 0.000 0.896 19 E CB 0.304 30.035 29.700 0.052 0.000 0.982 19 E HN 0.317 nan 8.360 nan 0.000 0.424 20 P HA 0.140 nan 4.420 nan 0.000 0.274 20 P C -0.177 177.210 177.300 0.145 0.000 1.231 20 P CA -0.442 62.729 63.100 0.118 0.000 0.790 20 P CB 0.514 32.300 31.700 0.143 0.000 0.951 21 R N 2.217 122.801 120.500 0.140 0.000 2.390 21 R HA 0.499 4.839 4.340 0.000 0.000 0.291 21 R C -1.613 174.834 176.300 0.246 0.000 1.070 21 R CA -0.658 55.529 56.100 0.145 0.000 1.014 21 R CB -0.912 29.434 30.300 0.077 0.000 1.007 21 R HN 0.454 nan 8.270 nan 0.000 0.466 22 F N 5.040 125.050 119.950 0.100 0.000 2.539 22 F HA 0.579 5.106 4.527 -0.000 0.000 0.318 22 F C -1.344 174.548 175.800 0.152 0.000 1.135 22 F CA -0.972 57.113 58.000 0.141 0.000 0.915 22 F CB 1.165 40.283 39.000 0.196 0.000 1.176 22 F HN 0.467 nan 8.300 nan 0.000 0.440 23 I N 5.239 125.454 120.570 -0.592 0.000 2.499 23 I HA 0.702 4.872 4.170 0.000 0.000 0.288 23 I C -1.004 174.709 176.117 -0.673 0.000 1.048 23 I CA -0.594 60.439 61.300 -0.445 0.000 1.062 23 I CB 1.985 39.849 38.000 -0.226 0.000 1.238 23 I HN 0.770 nan 8.210 nan 0.000 0.426 24 A N 6.383 128.923 122.820 -0.467 0.000 2.356 24 A HA 0.886 5.206 4.320 0.000 0.000 0.310 24 A C -0.992 176.411 177.584 -0.300 0.000 1.075 24 A CA -0.590 51.158 52.037 -0.481 0.000 0.746 24 A CB 1.591 20.365 19.000 -0.376 0.000 1.221 24 A HN 0.591 nan 8.150 nan 0.000 0.443 25 V N -0.110 119.620 119.914 -0.307 0.000 2.789 25 V HA 0.974 5.094 4.120 0.000 0.000 0.311 25 V C 0.116 176.104 176.094 -0.176 0.000 1.073 25 V CA -0.113 62.067 62.300 -0.200 0.000 0.921 25 V CB 1.431 33.200 31.823 -0.090 0.000 1.009 25 V HN 1.416 nan 8.190 nan 0.000 0.426 26 G N 2.355 110.915 108.800 -0.400 0.000 2.416 26 G HA2 0.692 4.652 3.960 0.000 0.000 0.329 26 G HA3 0.692 4.652 3.960 0.000 0.000 0.329 26 G C -1.883 172.753 174.900 -0.439 0.000 1.173 26 G CA -0.647 44.084 45.100 -0.613 0.000 0.929 26 G HN 0.681 nan 8.290 nan 0.000 0.475 27 Y N 0.306 120.599 120.300 -0.010 0.000 2.446 27 Y HA 0.488 5.038 4.550 -0.000 0.000 0.345 27 Y C -0.048 176.063 175.900 0.351 0.000 0.984 27 Y CA -0.738 57.532 58.100 0.283 0.000 1.058 27 Y CB 2.882 41.484 38.460 0.236 0.000 1.220 27 Y HN 0.350 nan 8.280 nan 0.000 0.455 28 V N 4.429 124.626 119.914 0.472 0.000 2.347 28 V HA 0.271 4.391 4.120 0.000 0.000 0.280 28 V C -0.194 176.078 176.094 0.297 0.000 1.021 28 V CA -0.734 61.708 62.300 0.237 0.000 0.847 28 V CB 0.571 32.418 31.823 0.040 0.000 0.990 28 V HN 0.968 nan 8.190 nan 0.000 0.444 29 D N 3.351 123.892 120.400 0.235 0.000 3.608 29 D HA -0.235 4.405 4.640 0.000 0.000 0.152 29 D C 0.561 177.015 176.300 0.256 0.000 0.971 29 D CA 1.711 55.830 54.000 0.199 0.000 1.072 29 D CB -0.302 40.624 40.800 0.211 0.000 0.507 29 D HN 0.682 nan 8.370 nan 0.000 0.520 30 D N 0.670 121.222 120.400 0.254 0.000 2.358 30 D HA 0.121 4.761 4.640 0.000 0.000 0.224 30 D C -0.223 176.471 176.300 0.656 0.000 1.123 30 D CA 0.503 54.693 54.000 0.315 0.000 0.833 30 D CB 0.156 40.943 40.800 -0.022 0.000 0.946 30 D HN 0.069 nan 8.370 nan 0.000 0.505 31 T N 0.882 115.817 114.554 0.634 0.000 2.791 31 T HA 0.176 4.526 4.350 0.000 0.000 0.288 31 T C 0.077 174.932 174.700 0.258 0.000 0.999 31 T CA -0.570 61.815 62.100 0.475 0.000 0.952 31 T CB 2.478 71.611 68.868 0.442 0.000 0.938 31 T HN -0.043 nan 8.240 nan 0.000 0.444 32 Q N 2.238 121.963 119.800 -0.125 0.000 2.364 32 Q HA 0.281 4.621 4.340 0.000 0.000 0.267 32 Q C -0.116 175.797 176.000 -0.145 0.000 0.999 32 Q CA 0.025 55.494 55.803 -0.558 0.000 0.886 32 Q CB 0.322 28.674 28.738 -0.642 0.000 1.243 32 Q HN 0.840 nan 8.270 nan 0.000 0.415 33 F N 1.999 121.737 119.950 -0.354 0.000 2.876 33 F HA 0.323 4.850 4.527 0.000 0.000 0.344 33 F C -0.843 174.791 175.800 -0.277 0.000 1.029 33 F CA -0.402 57.371 58.000 -0.378 0.000 1.154 33 F CB 0.506 39.215 39.000 -0.484 0.000 1.040 33 F HN 0.190 nan 8.300 nan 0.000 0.576 34 V N 0.564 120.011 119.914 -0.778 0.000 3.087 34 V HA 0.811 4.931 4.120 0.000 0.000 0.306 34 V C -0.946 174.955 176.094 -0.322 0.000 1.187 34 V CA -1.214 60.818 62.300 -0.448 0.000 0.999 34 V CB 1.787 33.373 31.823 -0.395 0.000 1.049 34 V HN 0.557 nan 8.190 nan 0.000 0.431 35 R N 1.952 122.361 120.500 -0.152 0.000 2.740 35 R HA 0.876 5.216 4.340 0.000 0.000 0.273 35 R C -2.072 174.261 176.300 0.054 0.000 0.998 35 R CA -0.658 55.381 56.100 -0.102 0.000 0.900 35 R CB 2.331 32.549 30.300 -0.136 0.000 1.223 35 R HN 0.849 nan 8.270 nan 0.000 0.466 36 F N 1.466 121.353 119.950 -0.104 0.000 2.569 36 F HA 0.451 4.978 4.527 -0.000 0.000 0.312 36 F C -1.702 174.067 175.800 -0.052 0.000 1.109 36 F CA -0.604 57.378 58.000 -0.029 0.000 0.919 36 F CB 2.444 41.485 39.000 0.068 0.000 1.211 36 F HN 0.756 nan 8.300 nan 0.000 0.446 37 D N 2.740 122.777 120.400 -0.606 0.000 2.575 37 D HA 0.180 4.820 4.640 0.000 0.000 0.250 37 D C 0.573 176.555 176.300 -0.531 0.000 1.279 37 D CA 0.013 53.788 54.000 -0.374 0.000 0.925 37 D CB 1.921 42.578 40.800 -0.237 0.000 1.261 37 D HN 0.517 nan 8.370 nan 0.000 0.567 38 S N 2.659 118.244 115.700 -0.192 0.000 2.423 38 S HA -0.230 4.240 4.470 0.000 0.000 0.238 38 S C 1.075 175.628 174.600 -0.078 0.000 1.028 38 S CA 1.156 59.341 58.200 -0.024 0.000 1.000 38 S CB -0.014 63.339 63.200 0.255 0.000 0.797 38 S HN 0.445 nan 8.310 nan 0.000 0.487 39 D N 2.048 122.394 120.400 -0.090 0.000 2.305 39 D HA 0.398 5.038 4.640 0.000 0.000 0.206 39 D C 1.061 177.300 176.300 -0.103 0.000 0.974 39 D CA 0.768 54.726 54.000 -0.069 0.000 0.871 39 D CB -0.369 40.403 40.800 -0.047 0.000 0.947 39 D HN 0.622 nan 8.370 nan 0.000 0.516 40 A N 0.432 123.153 122.820 -0.165 0.000 2.429 40 A HA 0.404 4.724 4.320 0.000 0.000 0.242 40 A C 1.490 178.996 177.584 -0.131 0.000 1.088 40 A CA 0.533 52.476 52.037 -0.157 0.000 0.784 40 A CB 0.393 19.270 19.000 -0.206 0.000 1.038 40 A HN 0.156 nan 8.150 nan 0.000 0.501 41 A N 0.358 123.120 122.820 -0.097 0.000 2.016 41 A HA 0.075 4.395 4.320 0.000 0.000 0.217 41 A C 2.273 179.821 177.584 -0.060 0.000 1.162 41 A CA 1.689 53.687 52.037 -0.066 0.000 0.662 41 A CB -0.867 18.102 19.000 -0.051 0.000 0.812 41 A HN 1.554 nan 8.150 nan 0.000 0.450 42 S N -1.546 114.105 115.700 -0.082 0.000 2.428 42 S HA -0.122 4.348 4.470 0.000 0.000 0.230 42 S C 0.830 175.417 174.600 -0.022 0.000 1.014 42 S CA 0.944 59.109 58.200 -0.059 0.000 0.957 42 S CB -0.244 62.908 63.200 -0.080 0.000 0.784 42 S HN 0.480 nan 8.310 nan 0.000 0.499 43 Q N 0.559 120.322 119.800 -0.061 0.000 2.435 43 Q HA -0.152 4.188 4.340 0.000 0.000 0.286 43 Q C -0.556 175.617 176.000 0.288 0.000 1.229 43 Q CA 1.036 56.881 55.803 0.070 0.000 0.884 43 Q CB -1.529 27.286 28.738 0.129 0.000 1.245 43 Q HN 0.733 nan 8.270 nan 0.000 0.488 44 R N -0.481 120.138 120.500 0.199 0.000 2.807 44 R HA 0.553 4.893 4.340 0.000 0.000 0.276 44 R C 0.140 176.669 176.300 0.382 0.000 0.979 44 R CA -1.301 54.965 56.100 0.276 0.000 0.928 44 R CB 1.036 31.394 30.300 0.097 0.000 1.191 44 R HN 0.120 nan 8.270 nan 0.000 0.471 45 M N 2.050 121.892 119.600 0.404 0.000 2.238 45 M HA 0.054 4.534 4.480 0.000 0.000 0.350 45 M C -0.607 175.808 176.300 0.192 0.000 1.321 45 M CA 1.191 56.718 55.300 0.378 0.000 1.097 45 M CB 0.332 33.145 32.600 0.356 0.000 1.713 45 M HN 0.370 nan 8.290 nan 0.000 0.455 46 E N 6.761 127.001 120.200 0.067 0.000 2.212 46 E HA 0.509 4.859 4.350 0.000 0.000 0.268 46 E C -2.557 173.937 176.600 -0.177 0.000 0.902 46 E CA -2.122 54.165 56.400 -0.189 0.000 0.779 46 E CB 1.341 30.940 29.700 -0.168 0.000 1.172 46 E HN 0.488 nan 8.360 nan 0.000 0.409 47 P HA 0.152 nan 4.420 nan 0.000 0.275 47 P C -0.147 177.053 177.300 -0.166 0.000 1.227 47 P CA -0.311 62.698 63.100 -0.152 0.000 0.781 47 P CB 1.100 32.660 31.700 -0.234 0.000 0.906 48 R N 0.646 121.047 120.500 -0.166 0.000 2.531 48 R HA 0.487 4.827 4.340 0.000 0.000 0.316 48 R C 0.108 176.293 176.300 -0.191 0.000 0.955 48 R CA -0.225 55.767 56.100 -0.181 0.000 1.120 48 R CB 0.710 30.887 30.300 -0.206 0.000 1.361 48 R HN 0.583 nan 8.270 nan 0.000 0.534 49 A N 1.085 123.747 122.820 -0.264 0.000 2.515 49 A HA 0.605 4.925 4.320 0.000 0.000 0.298 49 A C -2.130 175.237 177.584 -0.362 0.000 1.059 49 A CA -1.215 50.623 52.037 -0.333 0.000 0.698 49 A CB 1.868 20.555 19.000 -0.520 0.000 1.289 49 A HN -0.187 nan 8.150 nan 0.000 0.404 50 P HA -0.142 nan 4.420 nan 0.000 0.216 50 P C 1.161 178.429 177.300 -0.053 0.000 1.150 50 P CA 1.588 64.641 63.100 -0.079 0.000 0.837 50 P CB -0.158 31.561 31.700 0.032 0.000 0.786 51 W N -0.841 120.470 121.300 0.019 0.000 3.180 51 W HA 0.246 4.906 4.660 0.000 0.000 0.254 51 W C 1.138 177.668 176.519 0.019 0.000 1.318 51 W CA -0.343 57.009 57.345 0.013 0.000 1.608 51 W CB -1.019 28.433 29.460 -0.013 0.000 1.124 51 W HN -0.107 nan 8.180 nan 0.000 0.694 52 I N 1.491 121.848 120.570 -0.355 0.000 3.526 52 I HA -0.013 4.157 4.170 0.000 0.000 0.294 52 I C 2.293 178.477 176.117 0.111 0.000 1.229 52 I CA 0.781 61.938 61.300 -0.238 0.000 1.408 52 I CB -0.077 37.613 38.000 -0.518 0.000 1.127 52 I HN -0.183 nan 8.210 nan 0.000 0.439 53 E N 0.902 121.156 120.200 0.090 0.000 2.233 53 E HA -0.304 4.046 4.350 0.000 0.000 0.199 53 E C 1.477 178.199 176.600 0.203 0.000 1.004 53 E CA 1.387 57.880 56.400 0.155 0.000 0.819 53 E CB -0.451 29.266 29.700 0.028 0.000 0.738 53 E HN 0.705 nan 8.360 nan 0.000 0.478 54 Q N 1.032 120.926 119.800 0.156 0.000 2.436 54 Q HA 0.001 4.341 4.340 0.000 0.000 0.209 54 Q C 0.383 176.470 176.000 0.145 0.000 0.965 54 Q CA 0.520 56.409 55.803 0.144 0.000 0.910 54 Q CB -0.088 28.726 28.738 0.127 0.000 0.980 54 Q HN 0.203 nan 8.270 nan 0.000 0.491 55 E N 1.775 122.053 120.200 0.131 0.000 2.398 55 E HA 0.232 4.582 4.350 0.000 0.000 0.263 55 E C 0.196 176.934 176.600 0.231 0.000 1.046 55 E CA 0.252 56.654 56.400 0.004 0.000 0.908 55 E CB 0.768 30.125 29.700 -0.571 0.000 0.963 55 E HN 0.266 nan 8.360 nan 0.000 0.431 56 G N 1.990 110.900 108.800 0.185 0.000 2.502 56 G HA2 0.269 4.229 3.960 0.000 0.000 0.305 56 G HA3 0.269 4.229 3.960 0.000 0.000 0.305 56 G C -1.727 173.381 174.900 0.346 0.000 1.190 56 G CA -1.242 44.014 45.100 0.259 0.000 0.933 56 G HN 0.244 nan 8.290 nan 0.000 0.503 57 P HA -0.161 nan 4.420 nan 0.000 0.218 57 P C 1.410 178.879 177.300 0.281 0.000 1.152 57 P CA 1.392 64.689 63.100 0.328 0.000 0.857 57 P CB 0.334 32.156 31.700 0.203 0.000 0.787 58 E N -2.377 117.951 120.200 0.214 0.000 2.106 58 E HA -0.198 4.152 4.350 0.000 0.000 0.192 58 E C 1.915 178.607 176.600 0.153 0.000 0.984 58 E CA 0.664 57.165 56.400 0.168 0.000 0.806 58 E CB -0.634 29.153 29.700 0.145 0.000 0.750 58 E HN 0.313 nan 8.360 nan 0.000 0.458 59 Y N -0.965 119.337 120.300 0.004 0.000 2.224 59 Y HA -0.242 4.308 4.550 0.000 0.000 0.289 59 Y C 1.345 177.099 175.900 -0.243 0.000 1.146 59 Y CA 1.601 59.608 58.100 -0.156 0.000 1.182 59 Y CB -0.152 38.114 38.460 -0.323 0.000 0.983 59 Y HN 0.103 nan 8.280 nan 0.000 0.524 60 W N 0.570 121.973 121.300 0.171 0.000 2.453 60 W HA -0.087 4.573 4.660 -0.000 0.000 0.289 60 W C 2.252 178.772 176.519 0.003 0.000 1.215 60 W CA 0.855 58.246 57.345 0.077 0.000 1.297 60 W CB -0.189 29.356 29.460 0.140 0.000 1.113 60 W HN -0.006 nan 8.180 nan 0.000 0.551 61 D N -0.265 120.266 120.400 0.218 0.000 2.144 61 D HA -0.109 4.531 4.640 0.000 0.000 0.200 61 D C 2.299 178.629 176.300 0.050 0.000 0.978 61 D CA 1.688 55.768 54.000 0.134 0.000 0.833 61 D CB -0.507 40.367 40.800 0.123 0.000 0.961 61 D HN 0.245 nan 8.370 nan 0.000 0.470 62 G N 1.282 110.077 108.800 -0.009 0.000 2.414 62 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 62 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 62 G C 1.547 176.380 174.900 -0.111 0.000 1.188 62 G CA 0.380 45.450 45.100 -0.051 0.000 0.783 62 G HN 0.108 nan 8.290 nan 0.000 0.537 63 E N 0.576 120.626 120.200 -0.249 0.000 2.097 63 E HA -0.124 4.226 4.350 0.000 0.000 0.196 63 E C 2.720 179.264 176.600 -0.094 0.000 1.000 63 E CA 1.499 57.745 56.400 -0.257 0.000 0.804 63 E CB -0.994 28.432 29.700 -0.457 0.000 0.740 63 E HN 0.339 nan 8.360 nan 0.000 0.454 64 T N 1.231 115.787 114.554 0.003 0.000 2.674 64 T HA -0.179 4.171 4.350 0.000 0.000 0.265 64 T C 1.885 176.561 174.700 -0.039 0.000 1.039 64 T CA 1.498 63.615 62.100 0.027 0.000 1.150 64 T CB -0.194 68.751 68.868 0.128 0.000 0.864 64 T HN 0.183 nan 8.240 nan 0.000 0.427 65 R N 1.247 121.740 120.500 -0.012 0.000 2.119 65 R HA -0.180 4.160 4.340 0.000 0.000 0.246 65 R C 2.079 178.358 176.300 -0.035 0.000 1.146 65 R CA 1.778 57.866 56.100 -0.019 0.000 0.962 65 R CB -0.142 30.157 30.300 -0.001 0.000 0.863 65 R HN 0.366 nan 8.270 nan 0.000 0.442 66 K N -0.391 119.989 120.400 -0.032 0.000 2.186 66 K HA -0.008 4.312 4.320 0.000 0.000 0.202 66 K C 1.961 178.619 176.600 0.098 0.000 1.052 66 K CA 0.754 57.055 56.287 0.024 0.000 0.965 66 K CB 0.028 32.544 32.500 0.027 0.000 0.746 66 K HN 0.029 nan 8.250 nan 0.000 0.457 67 V N 1.783 121.662 119.914 -0.059 0.000 2.548 67 V HA -0.177 3.943 4.120 0.000 0.000 0.249 67 V C 1.728 177.667 176.094 -0.258 0.000 1.055 67 V CA 1.663 63.884 62.300 -0.131 0.000 1.065 67 V CB -0.143 31.514 31.823 -0.276 0.000 0.681 67 V HN 0.215 nan 8.190 nan 0.000 0.462 68 K N -0.237 119.986 120.400 -0.295 0.000 2.155 68 K HA -0.015 4.305 4.320 0.000 0.000 0.203 68 K C 2.194 178.695 176.600 -0.164 0.000 1.052 68 K CA 1.178 57.313 56.287 -0.253 0.000 0.948 68 K CB -0.266 32.155 32.500 -0.131 0.000 0.728 68 K HN 0.538 nan 8.250 nan 0.000 0.448 69 A N 0.883 123.645 122.820 -0.097 0.000 1.873 69 A HA -0.192 4.128 4.320 0.000 0.000 0.215 69 A C 1.658 179.159 177.584 -0.137 0.000 1.186 69 A CA 1.520 53.494 52.037 -0.104 0.000 0.616 69 A CB -0.798 18.143 19.000 -0.098 0.000 0.823 69 A HN 0.277 nan 8.150 nan 0.000 0.442 70 H N -0.385 118.586 119.070 -0.165 0.000 2.390 70 H HA -0.121 4.435 4.556 0.000 0.000 0.298 70 H C 2.644 177.845 175.328 -0.212 0.000 1.106 70 H CA 1.938 57.916 56.048 -0.117 0.000 1.297 70 H CB -0.079 29.630 29.762 -0.089 0.000 1.375 70 H HN 0.569 nan 8.280 nan 0.000 0.509 71 S N -0.209 115.179 115.700 -0.521 0.000 2.368 71 S HA -0.179 4.291 4.470 0.000 0.000 0.224 71 S C 1.995 176.385 174.600 -0.349 0.000 1.029 71 S CA 0.959 58.560 58.200 -0.999 0.000 0.988 71 S CB 0.021 62.597 63.200 -1.039 0.000 0.838 71 S HN 0.354 nan 8.310 nan 0.000 0.462 72 Q N 0.714 120.393 119.800 -0.201 0.000 2.124 72 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 72 Q C 2.368 178.321 176.000 -0.080 0.000 0.977 72 Q CA 1.862 57.602 55.803 -0.105 0.000 0.850 72 Q CB -1.416 27.270 28.738 -0.087 0.000 0.901 72 Q HN 0.614 nan 8.270 nan 0.000 0.429 73 T N 0.429 114.925 114.554 -0.097 0.000 2.674 73 T HA -0.148 4.202 4.350 0.000 0.000 0.265 73 T C 1.564 176.199 174.700 -0.109 0.000 1.039 73 T CA 1.741 63.768 62.100 -0.122 0.000 1.150 73 T CB -0.385 68.367 68.868 -0.193 0.000 0.864 73 T HN 0.439 nan 8.240 nan 0.000 0.427 74 H N 0.366 119.418 119.070 -0.031 0.000 2.456 74 H HA 0.079 4.635 4.556 -0.000 0.000 0.296 74 H C 2.441 177.797 175.328 0.047 0.000 1.079 74 H CA 1.173 57.262 56.048 0.068 0.000 1.322 74 H CB -0.052 29.814 29.762 0.174 0.000 1.388 74 H HN 0.173 nan 8.280 nan 0.000 0.538 75 R N 0.289 120.844 120.500 0.092 0.000 2.070 75 R HA -0.119 4.221 4.340 0.000 0.000 0.232 75 R C 2.009 178.317 176.300 0.014 0.000 1.138 75 R CA 1.507 57.639 56.100 0.055 0.000 0.936 75 R CB -0.378 29.932 30.300 0.017 0.000 0.839 75 R HN 0.162 nan 8.270 nan 0.000 0.429 76 V N 1.782 121.681 119.914 -0.025 0.000 2.469 76 V HA -0.256 3.864 4.120 0.000 0.000 0.251 76 V C 1.549 177.589 176.094 -0.090 0.000 1.064 76 V CA 2.052 64.317 62.300 -0.059 0.000 1.066 76 V CB -0.519 31.261 31.823 -0.071 0.000 0.667 76 V HN 0.397 nan 8.190 nan 0.000 0.461 77 D N -0.116 120.236 120.400 -0.080 0.000 2.178 77 D HA -0.093 4.547 4.640 0.000 0.000 0.202 77 D C 2.109 178.327 176.300 -0.137 0.000 0.974 77 D CA 0.937 54.858 54.000 -0.130 0.000 0.841 77 D CB -0.203 40.529 40.800 -0.112 0.000 0.953 77 D HN 0.352 nan 8.370 nan 0.000 0.478 78 L N 0.553 121.763 121.223 -0.022 0.000 2.012 78 L HA -0.100 4.240 4.340 0.000 0.000 0.210 78 L C 2.567 179.401 176.870 -0.059 0.000 1.073 78 L CA 1.629 56.480 54.840 0.018 0.000 0.748 78 L CB -0.672 41.455 42.059 0.113 0.000 0.891 78 L HN 0.093 nan 8.230 nan 0.000 0.431 79 G N -1.159 107.597 108.800 -0.073 0.000 2.404 79 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 79 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 79 G C 1.563 176.346 174.900 -0.195 0.000 1.174 79 G CA 1.198 46.240 45.100 -0.097 0.000 0.780 79 G HN 0.309 nan 8.290 nan 0.000 0.537 80 T N 1.404 115.789 114.554 -0.281 0.000 2.759 80 T HA -0.069 4.281 4.350 0.000 0.000 0.269 80 T C 2.391 176.650 174.700 -0.735 0.000 1.042 80 T CA 0.993 62.789 62.100 -0.506 0.000 1.140 80 T CB -0.175 68.379 68.868 -0.523 0.000 0.864 80 T HN 0.138 nan 8.240 nan 0.000 0.455 81 L N 0.035 120.917 121.223 -0.568 0.000 2.109 81 L HA 0.043 4.383 4.340 0.000 0.000 0.207 81 L C 2.935 179.665 176.870 -0.233 0.000 1.086 81 L CA 0.917 55.428 54.840 -0.548 0.000 0.760 81 L CB -0.410 41.078 42.059 -0.951 0.000 0.910 81 L HN 0.110 nan 8.230 nan 0.000 0.437 82 R N 0.168 120.553 120.500 -0.192 0.000 2.113 82 R HA -0.203 4.137 4.340 0.000 0.000 0.244 82 R C 2.180 178.459 176.300 -0.035 0.000 1.142 82 R CA 1.836 57.886 56.100 -0.083 0.000 0.953 82 R CB -0.604 29.658 30.300 -0.064 0.000 0.860 82 R HN 0.461 nan 8.270 nan 0.000 0.438 83 G N -0.546 108.183 108.800 -0.117 0.000 2.404 83 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 83 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 83 G C 0.997 175.899 174.900 0.002 0.000 1.174 83 G CA 0.519 45.570 45.100 -0.082 0.000 0.780 83 G HN 0.304 nan 8.290 nan 0.000 0.537 84 Y N -0.302 119.913 120.300 -0.140 0.000 2.298 84 Y HA -0.052 4.498 4.550 -0.000 0.000 0.287 84 Y C 1.629 177.318 175.900 -0.351 0.000 1.164 84 Y CA 0.036 57.970 58.100 -0.277 0.000 1.229 84 Y CB -0.597 37.618 38.460 -0.408 0.000 0.977 84 Y HN 0.344 nan 8.280 nan 0.000 0.538 85 Y N -0.722 119.621 120.300 0.073 0.000 2.636 85 Y HA 0.186 4.736 4.550 -0.000 0.000 0.260 85 Y C 0.897 176.819 175.900 0.036 0.000 1.177 85 Y CA -1.022 57.113 58.100 0.057 0.000 1.209 85 Y CB -0.467 38.035 38.460 0.070 0.000 1.166 85 Y HN -0.037 nan 8.280 nan 0.000 0.531 86 N N 2.181 120.957 118.700 0.125 0.000 2.756 86 N HA -0.266 4.474 4.740 0.000 0.000 0.269 86 N C -0.462 175.106 175.510 0.096 0.000 0.949 86 N CA 0.563 53.664 53.050 0.084 0.000 0.845 86 N CB -0.509 38.011 38.487 0.056 0.000 0.919 86 N HN 0.493 nan 8.380 nan 0.000 0.566 87 Q N -0.087 119.776 119.800 0.105 0.000 2.373 87 Q HA 0.216 4.556 4.340 0.000 0.000 0.255 87 Q C 0.930 176.974 176.000 0.074 0.000 0.980 87 Q CA 0.019 55.876 55.803 0.089 0.000 0.882 87 Q CB 0.683 29.446 28.738 0.043 0.000 1.249 87 Q HN 0.602 nan 8.270 nan 0.000 0.438 88 S N 1.079 116.829 115.700 0.084 0.000 2.650 88 S HA -0.013 4.457 4.470 0.000 0.000 0.251 88 S C 0.460 175.110 174.600 0.084 0.000 1.325 88 S CA -0.210 58.033 58.200 0.071 0.000 0.967 88 S CB 0.383 63.623 63.200 0.065 0.000 1.000 88 S HN 0.686 nan 8.310 nan 0.000 0.584 89 E N -0.168 120.072 120.200 0.067 0.000 2.481 89 E HA 0.224 4.574 4.350 0.000 0.000 0.198 89 E C 1.343 177.987 176.600 0.072 0.000 1.027 89 E CA 0.450 56.892 56.400 0.069 0.000 0.900 89 E CB 0.038 29.764 29.700 0.044 0.000 0.993 89 E HN 0.706 nan 8.360 nan 0.000 0.482 90 A N 1.658 124.518 122.820 0.066 0.000 2.275 90 A HA 0.251 4.571 4.320 0.000 0.000 0.212 90 A C 1.183 178.786 177.584 0.032 0.000 1.201 90 A CA 0.282 52.345 52.037 0.044 0.000 0.843 90 A CB 0.115 19.132 19.000 0.030 0.000 0.873 90 A HN 0.159 nan 8.150 nan 0.000 0.492 91 G N -0.596 108.241 108.800 0.063 0.000 2.389 91 G HA2 0.425 4.385 3.960 0.000 0.000 0.317 91 G HA3 0.425 4.385 3.960 0.000 0.000 0.317 91 G C -0.236 174.601 174.900 -0.105 0.000 1.137 91 G CA -0.063 45.010 45.100 -0.044 0.000 0.870 91 G HN 0.150 nan 8.290 nan 0.000 0.496 92 S N 0.549 116.106 115.700 -0.237 0.000 2.465 92 S HA 0.467 4.937 4.470 0.000 0.000 0.279 92 S C -0.360 173.974 174.600 -0.443 0.000 1.201 92 S CA -0.573 57.509 58.200 -0.196 0.000 1.053 92 S CB -0.020 63.109 63.200 -0.119 0.000 0.953 92 S HN 0.604 nan 8.310 nan 0.000 0.488 93 H N 1.518 120.574 119.070 -0.024 0.000 2.710 93 H HA 0.583 5.139 4.556 -0.000 0.000 0.361 93 H C -0.360 174.942 175.328 -0.042 0.000 1.175 93 H CA -0.583 55.407 56.048 -0.097 0.000 1.206 93 H CB 1.857 31.565 29.762 -0.090 0.000 1.750 93 H HN 0.453 nan 8.280 nan 0.000 0.553 94 T N 1.674 116.232 114.554 0.008 0.000 2.841 94 T HA 0.416 4.766 4.350 0.000 0.000 0.285 94 T C -0.899 173.899 174.700 0.164 0.000 0.991 94 T CA -0.700 61.437 62.100 0.062 0.000 0.966 94 T CB 0.888 69.756 68.868 0.000 0.000 0.962 94 T HN 0.215 nan 8.240 nan 0.000 0.438 95 V N 4.172 124.255 119.914 0.281 0.000 2.417 95 V HA 0.492 4.612 4.120 0.000 0.000 0.291 95 V C -0.284 176.008 176.094 0.331 0.000 1.024 95 V CA -0.776 61.746 62.300 0.370 0.000 0.861 95 V CB 1.657 33.735 31.823 0.426 0.000 0.985 95 V HN 0.814 nan 8.190 nan 0.000 0.436 96 Q N 3.590 123.583 119.800 0.322 0.000 2.353 96 Q HA 0.658 4.998 4.340 0.000 0.000 0.268 96 Q C -0.682 175.480 176.000 0.270 0.000 1.045 96 Q CA -0.662 55.302 55.803 0.268 0.000 0.811 96 Q CB 3.116 31.976 28.738 0.204 0.000 1.305 96 Q HN 0.674 nan 8.270 nan 0.000 0.447 97 R N 2.651 123.283 120.500 0.220 0.000 2.686 97 R HA 0.608 4.948 4.340 0.000 0.000 0.283 97 R C -1.582 174.803 176.300 0.141 0.000 0.978 97 R CA -0.574 55.530 56.100 0.006 0.000 0.897 97 R CB 1.592 31.812 30.300 -0.134 0.000 1.192 97 R HN 0.600 nan 8.270 nan 0.000 0.457 98 M N 5.171 124.785 119.600 0.022 0.000 2.327 98 M HA 0.349 4.829 4.480 0.000 0.000 0.298 98 M C -2.041 174.304 176.300 0.074 0.000 1.065 98 M CA -0.695 54.582 55.300 -0.038 0.000 0.916 98 M CB 1.880 34.447 32.600 -0.055 0.000 1.630 98 M HN 0.759 nan 8.290 nan 0.000 0.442 99 Y N 1.839 122.190 120.300 0.084 0.000 2.597 99 Y HA 0.931 5.481 4.550 -0.000 0.000 0.340 99 Y C -0.517 175.558 175.900 0.292 0.000 1.097 99 Y CA -0.336 57.920 58.100 0.260 0.000 1.037 99 Y CB 1.279 40.005 38.460 0.443 0.000 1.305 99 Y HN 0.916 nan 8.280 nan 0.000 0.463 100 G N -0.466 108.710 108.800 0.626 0.000 2.351 100 G HA2 0.441 4.401 3.960 0.000 0.000 0.279 100 G HA3 0.441 4.401 3.960 0.000 0.000 0.279 100 G C -1.648 173.546 174.900 0.491 0.000 1.297 100 G CA -0.435 44.983 45.100 0.531 0.000 0.886 100 G HN 1.669 nan 8.290 nan 0.000 0.493 101 c N -0.740 118.079 118.600 0.365 0.000 2.797 101 c HA 0.870 5.440 4.570 0.000 0.000 0.306 101 c C -1.265 172.949 174.090 0.206 0.000 1.207 101 c CA -1.229 55.294 56.329 0.322 0.000 1.507 101 c CB 1.498 44.200 42.510 0.320 0.000 2.028 101 c HN 0.730 nan 8.230 nan 0.000 0.475 102 D N 1.419 121.886 120.400 0.112 0.000 2.185 102 D HA 0.615 5.255 4.640 0.000 0.000 0.247 102 D C 0.115 176.379 176.300 -0.059 0.000 1.027 102 D CA -0.156 53.864 54.000 0.034 0.000 0.861 102 D CB 1.989 42.810 40.800 0.034 0.000 1.202 102 D HN 0.879 nan 8.370 nan 0.000 0.453 103 V N -1.369 118.542 119.914 -0.004 0.000 2.769 103 V HA 0.941 5.061 4.120 0.000 0.000 0.312 103 V C 0.690 176.807 176.094 0.039 0.000 1.058 103 V CA -0.814 61.496 62.300 0.016 0.000 0.952 103 V CB 1.469 33.324 31.823 0.054 0.000 1.019 103 V HN 0.491 nan 8.190 nan 0.000 0.445 104 G N 1.216 110.055 108.800 0.064 0.000 2.563 104 G HA2 0.378 4.338 3.960 0.000 0.000 0.283 104 G HA3 0.378 4.338 3.960 0.000 0.000 0.283 104 G C 0.853 175.864 174.900 0.184 0.000 1.309 104 G CA 0.168 45.312 45.100 0.074 0.000 1.022 104 G HN 0.962 nan 8.290 nan 0.000 0.501 105 S N 0.387 116.166 115.700 0.133 0.000 2.389 105 S HA -0.219 4.251 4.470 0.000 0.000 0.231 105 S C 1.947 176.678 174.600 0.219 0.000 1.052 105 S CA 2.206 60.508 58.200 0.172 0.000 1.053 105 S CB -0.348 62.894 63.200 0.069 0.000 0.886 105 S HN 0.802 nan 8.310 nan 0.000 0.456 106 D N -1.617 118.873 120.400 0.150 0.000 2.363 106 D HA -0.088 4.552 4.640 0.000 0.000 0.226 106 D C -0.000 176.440 176.300 0.233 0.000 1.020 106 D CA 0.118 54.168 54.000 0.084 0.000 0.892 106 D CB -0.425 40.404 40.800 0.050 0.000 0.900 106 D HN 0.491 nan 8.370 nan 0.000 0.531 107 W N -0.256 121.075 121.300 0.053 0.000 2.560 107 W HA -0.221 4.439 4.660 0.000 0.000 0.279 107 W C -0.048 176.503 176.519 0.054 0.000 1.090 107 W CA -0.542 56.838 57.345 0.059 0.000 0.535 107 W CB -2.385 27.097 29.460 0.036 0.000 2.121 107 W HN 0.044 nan 8.180 nan 0.000 1.314 108 R N 0.202 120.849 120.500 0.245 0.000 2.500 108 R HA 0.477 4.817 4.340 0.000 0.000 0.275 108 R C 0.419 176.824 176.300 0.176 0.000 1.051 108 R CA -0.876 55.336 56.100 0.187 0.000 1.088 108 R CB 0.264 30.649 30.300 0.142 0.000 1.063 108 R HN -0.133 nan 8.270 nan 0.000 0.511 109 F N 2.640 122.621 119.950 0.053 0.000 2.629 109 F HA -0.074 4.453 4.527 -0.000 0.000 0.377 109 F C 0.393 176.214 175.800 0.035 0.000 1.101 109 F CA 0.393 58.416 58.000 0.037 0.000 1.301 109 F CB 0.455 39.466 39.000 0.017 0.000 1.062 109 F HN 0.404 nan 8.300 nan 0.000 0.583 110 L N 4.869 125.594 121.223 -0.831 0.000 2.586 110 L HA 0.445 4.785 4.340 0.000 0.000 0.204 110 L C 0.014 176.293 176.870 -0.985 0.000 1.053 110 L CA 0.555 55.011 54.840 -0.638 0.000 0.856 110 L CB -0.051 41.828 42.059 -0.300 0.000 1.192 110 L HN 0.736 nan 8.230 nan 0.000 0.484 111 R N -1.572 118.210 120.500 -1.197 0.000 2.629 111 R HA 0.570 4.910 4.340 0.000 0.000 0.266 111 R C -1.310 174.778 176.300 -0.353 0.000 1.051 111 R CA -0.206 55.486 56.100 -0.681 0.000 0.895 111 R CB 1.557 31.630 30.300 -0.378 0.000 1.246 111 R HN 0.148 nan 8.270 nan 0.000 0.459 112 G N 1.648 110.382 108.800 -0.110 0.000 2.563 112 G HA2 0.652 4.612 3.960 0.000 0.000 0.302 112 G HA3 0.652 4.612 3.960 0.000 0.000 0.302 112 G C -1.965 172.842 174.900 -0.155 0.000 1.301 112 G CA -0.335 44.846 45.100 0.135 0.000 0.965 112 G HN 0.346 nan 8.290 nan 0.000 0.480 113 Y N 0.002 120.460 120.300 0.263 0.000 2.524 113 Y HA 0.642 5.192 4.550 -0.000 0.000 0.347 113 Y C -0.241 175.904 175.900 0.409 0.000 1.005 113 Y CA -0.960 57.300 58.100 0.266 0.000 1.025 113 Y CB 2.780 41.360 38.460 0.200 0.000 1.275 113 Y HN 0.637 nan 8.280 nan 0.000 0.460 114 H N 3.258 122.592 119.070 0.440 0.000 3.278 114 H HA 0.257 4.813 4.556 -0.000 0.000 0.326 114 H C -1.845 173.790 175.328 0.512 0.000 1.113 114 H CA -0.467 55.859 56.048 0.462 0.000 1.553 114 H CB 1.256 31.252 29.762 0.390 0.000 1.997 114 H HN 0.960 nan 8.280 nan 0.000 0.456 115 Q N 3.810 123.760 119.800 0.250 0.000 2.501 115 Q HA 0.461 4.801 4.340 0.000 0.000 0.288 115 Q C -1.731 174.429 176.000 0.268 0.000 1.051 115 Q CA -1.154 54.886 55.803 0.396 0.000 0.788 115 Q CB 2.879 31.846 28.738 0.382 0.000 1.469 115 Q HN 0.395 nan 8.270 nan 0.000 0.416 116 Y N -0.709 119.801 120.300 0.350 0.000 2.524 116 Y HA 0.758 5.308 4.550 0.000 0.000 0.347 116 Y C -0.647 175.462 175.900 0.348 0.000 1.005 116 Y CA -0.844 57.466 58.100 0.350 0.000 1.025 116 Y CB 2.851 41.554 38.460 0.405 0.000 1.275 116 Y HN 0.903 nan 8.280 nan 0.000 0.460 117 A N 1.855 124.951 122.820 0.461 0.000 2.384 117 A HA 0.762 5.082 4.320 0.000 0.000 0.312 117 A C -2.398 175.417 177.584 0.386 0.000 1.113 117 A CA -0.664 51.604 52.037 0.384 0.000 0.779 117 A CB 1.315 20.474 19.000 0.264 0.000 1.307 117 A HN 0.654 nan 8.150 nan 0.000 0.436 118 Y N 0.544 120.941 120.300 0.161 0.000 2.406 118 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 118 Y C -0.366 175.561 175.900 0.044 0.000 0.975 118 Y CA -0.907 57.222 58.100 0.049 0.000 1.056 118 Y CB 1.418 39.819 38.460 -0.099 0.000 1.210 118 Y HN 0.884 nan 8.280 nan 0.000 0.448 119 D N 4.364 124.532 120.400 -0.387 0.000 2.737 119 D HA -0.199 4.441 4.640 0.000 0.000 0.233 119 D C 1.228 177.463 176.300 -0.108 0.000 1.155 119 D CA 2.108 55.916 54.000 -0.321 0.000 0.667 119 D CB -1.120 39.408 40.800 -0.454 0.000 1.060 119 D HN 1.292 nan 8.370 nan 0.000 0.427 120 G N -1.011 107.779 108.800 -0.017 0.000 2.225 120 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 120 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 120 G C 0.242 175.184 174.900 0.071 0.000 0.988 120 G CA 0.667 45.783 45.100 0.027 0.000 0.625 120 G HN 0.505 nan 8.290 nan 0.000 0.527 121 K N 1.261 121.721 120.400 0.099 0.000 2.164 121 K HA 0.444 4.764 4.320 0.000 0.000 0.258 121 K C -0.726 176.009 176.600 0.224 0.000 0.951 121 K CA -1.059 55.314 56.287 0.143 0.000 0.844 121 K CB 1.395 33.973 32.500 0.130 0.000 1.099 121 K HN 0.068 nan 8.250 nan 0.000 0.435 122 D N 1.730 122.258 120.400 0.213 0.000 2.730 122 D HA -0.169 4.471 4.640 0.000 0.000 0.225 122 D C 0.034 176.525 176.300 0.319 0.000 1.107 122 D CA 1.038 55.191 54.000 0.256 0.000 0.837 122 D CB 0.297 41.215 40.800 0.197 0.000 1.171 122 D HN 0.589 nan 8.370 nan 0.000 0.498 123 Y N 2.891 123.325 120.300 0.224 0.000 2.697 123 Y HA 0.361 4.911 4.550 -0.000 0.000 0.268 123 Y C 0.093 176.080 175.900 0.146 0.000 1.092 123 Y CA -0.053 58.161 58.100 0.189 0.000 1.304 123 Y CB 0.743 39.331 38.460 0.214 0.000 1.446 123 Y HN 0.407 nan 8.280 nan 0.000 0.491 124 I N 1.141 121.861 120.570 0.250 0.000 2.692 124 I HA 0.673 4.843 4.170 0.000 0.000 0.293 124 I C -1.752 174.668 176.117 0.504 0.000 1.200 124 I CA -0.995 60.430 61.300 0.208 0.000 1.036 124 I CB 2.034 40.011 38.000 -0.038 0.000 1.258 124 I HN 0.179 nan 8.210 nan 0.000 0.421 125 A N 6.618 129.753 122.820 0.526 0.000 2.422 125 A HA 0.658 4.978 4.320 0.000 0.000 0.302 125 A C -1.475 176.473 177.584 0.606 0.000 1.041 125 A CA -0.533 51.845 52.037 0.568 0.000 0.708 125 A CB 1.556 20.781 19.000 0.374 0.000 1.257 125 A HN 0.623 nan 8.150 nan 0.000 0.414 126 L N 1.818 123.346 121.223 0.508 0.000 2.453 126 L HA 0.262 4.602 4.340 0.000 0.000 0.272 126 L C 0.442 177.313 176.870 0.001 0.000 1.182 126 L CA 0.810 55.604 54.840 -0.077 0.000 0.858 126 L CB 0.177 42.136 42.059 -0.165 0.000 1.120 126 L HN 0.704 nan 8.230 nan 0.000 0.474 127 K N 3.320 123.657 120.400 -0.105 0.000 2.090 127 K HA 0.124 4.444 4.320 0.000 0.000 0.250 127 K C 0.797 177.362 176.600 -0.059 0.000 1.004 127 K CA -0.537 55.730 56.287 -0.034 0.000 0.919 127 K CB 0.891 33.373 32.500 -0.029 0.000 1.045 127 K HN 0.642 nan 8.250 nan 0.000 0.471 128 E N 1.297 121.471 120.200 -0.043 0.000 2.219 128 E HA -0.254 4.096 4.350 0.000 0.000 0.198 128 E C 0.972 177.552 176.600 -0.034 0.000 0.998 128 E CA 1.810 58.172 56.400 -0.062 0.000 0.818 128 E CB 0.119 29.784 29.700 -0.058 0.000 0.741 128 E HN 0.574 nan 8.360 nan 0.000 0.477 129 D N -0.160 120.217 120.400 -0.037 0.000 2.348 129 D HA -0.173 4.467 4.640 0.000 0.000 0.216 129 D C 1.238 177.505 176.300 -0.055 0.000 0.970 129 D CA 0.457 54.438 54.000 -0.031 0.000 0.889 129 D CB -0.308 40.473 40.800 -0.032 0.000 0.912 129 D HN 0.357 nan 8.370 nan 0.000 0.524 130 L N -1.820 119.346 121.223 -0.096 0.000 4.496 130 L HA -0.296 4.044 4.340 0.000 0.000 0.419 130 L C 1.247 177.995 176.870 -0.203 0.000 1.139 130 L CA 0.701 55.452 54.840 -0.148 0.000 0.975 130 L CB -1.557 40.453 42.059 -0.082 0.000 2.099 130 L HN 0.162 nan 8.230 nan 0.000 0.818 131 R N -0.675 119.711 120.500 -0.189 0.000 2.344 131 R HA 0.206 4.546 4.340 0.000 0.000 0.209 131 R C 0.796 176.970 176.300 -0.210 0.000 0.886 131 R CA 0.841 56.846 56.100 -0.158 0.000 1.040 131 R CB 0.832 31.088 30.300 -0.074 0.000 1.114 131 R HN 0.531 nan 8.270 nan 0.000 0.547 132 S N -1.446 114.074 115.700 -0.300 0.000 2.794 132 S HA 0.550 5.020 4.470 0.000 0.000 0.299 132 S C -1.491 172.877 174.600 -0.387 0.000 1.179 132 S CA -1.035 57.013 58.200 -0.253 0.000 0.838 132 S CB 1.276 64.461 63.200 -0.024 0.000 1.206 132 S HN 0.175 nan 8.310 nan 0.000 0.523 133 W N -0.039 121.324 121.300 0.105 0.000 2.864 133 W HA 0.627 5.287 4.660 0.000 0.000 0.343 133 W C -0.823 175.744 176.519 0.080 0.000 1.109 133 W CA -0.573 56.846 57.345 0.124 0.000 1.192 133 W CB 2.245 31.790 29.460 0.142 0.000 1.426 133 W HN 0.564 nan 8.180 nan 0.000 0.529 134 T N 2.412 117.177 114.554 0.351 0.000 2.842 134 T HA 0.573 4.923 4.350 0.000 0.000 0.308 134 T C -0.245 174.542 174.700 0.146 0.000 1.041 134 T CA -0.465 61.756 62.100 0.200 0.000 0.964 134 T CB 0.599 69.567 68.868 0.167 0.000 0.972 134 T HN 0.487 nan 8.240 nan 0.000 0.460 135 A N 2.320 125.164 122.820 0.040 0.000 2.320 135 A HA 0.698 5.018 4.320 0.000 0.000 0.287 135 A C 1.443 178.979 177.584 -0.079 0.000 1.181 135 A CA -0.502 51.466 52.037 -0.115 0.000 0.831 135 A CB 0.252 19.124 19.000 -0.213 0.000 1.102 135 A HN 0.960 nan 8.150 nan 0.000 0.513 136 A N 2.371 125.139 122.820 -0.086 0.000 2.066 136 A HA 0.269 4.589 4.320 0.000 0.000 0.218 136 A C 0.666 178.240 177.584 -0.017 0.000 1.157 136 A CA 1.623 53.656 52.037 -0.006 0.000 0.670 136 A CB -0.337 18.700 19.000 0.063 0.000 0.804 136 A HN 0.951 nan 8.150 nan 0.000 0.453 137 D N -4.464 115.887 120.400 -0.083 0.000 2.665 137 D HA 0.233 4.873 4.640 0.000 0.000 0.287 137 D C 0.259 176.464 176.300 -0.157 0.000 1.266 137 D CA -0.691 53.273 54.000 -0.060 0.000 0.830 137 D CB -0.064 40.761 40.800 0.041 0.000 1.356 137 D HN -0.123 nan 8.370 nan 0.000 0.437 138 M N 0.064 119.576 119.600 -0.148 0.000 2.557 138 M HA 0.058 4.538 4.480 0.000 0.000 0.259 138 M C 1.636 177.724 176.300 -0.352 0.000 1.086 138 M CA 0.948 56.112 55.300 -0.226 0.000 1.096 138 M CB -0.251 32.248 32.600 -0.169 0.000 1.424 138 M HN 0.658 nan 8.290 nan 0.000 0.488 139 A N 0.195 122.797 122.820 -0.363 0.000 1.898 139 A HA -0.044 4.276 4.320 0.000 0.000 0.216 139 A C 2.209 179.473 177.584 -0.533 0.000 1.181 139 A CA 1.763 53.491 52.037 -0.514 0.000 0.620 139 A CB -0.691 17.985 19.000 -0.540 0.000 0.819 139 A HN 0.507 nan 8.150 nan 0.000 0.442 140 A N -1.324 121.165 122.820 -0.552 0.000 2.119 140 A HA -0.072 4.248 4.320 0.000 0.000 0.217 140 A C 1.998 179.174 177.584 -0.679 0.000 1.153 140 A CA 1.187 52.675 52.037 -0.915 0.000 0.692 140 A CB -0.319 17.970 19.000 -1.186 0.000 0.799 140 A HN 0.508 nan 8.150 nan 0.000 0.458 141 Q N -0.408 119.051 119.800 -0.570 0.000 2.167 141 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 141 Q C 2.058 177.503 176.000 -0.926 0.000 0.970 141 Q CA 1.861 57.275 55.803 -0.648 0.000 0.855 141 Q CB -0.726 27.695 28.738 -0.528 0.000 0.911 141 Q HN 0.679 nan 8.270 nan 0.000 0.438 142 T N 0.914 114.995 114.554 -0.787 0.000 2.622 142 T HA -0.146 4.204 4.350 0.000 0.000 0.266 142 T C 1.934 176.278 174.700 -0.593 0.000 1.047 142 T CA 2.011 63.688 62.100 -0.705 0.000 1.159 142 T CB -0.576 67.793 68.868 -0.832 0.000 0.863 142 T HN 0.321 nan 8.240 nan 0.000 0.422 143 T N 1.872 116.047 114.554 -0.632 0.000 2.649 143 T HA -0.210 4.140 4.350 0.000 0.000 0.268 143 T C 1.943 176.091 174.700 -0.922 0.000 1.036 143 T CA 1.705 63.309 62.100 -0.826 0.000 1.157 143 T CB -0.300 68.010 68.868 -0.929 0.000 0.861 143 T HN 0.402 nan 8.240 nan 0.000 0.445 144 K N 0.237 120.205 120.400 -0.719 0.000 2.057 144 K HA -0.167 4.153 4.320 0.000 0.000 0.207 144 K C 2.089 178.586 176.600 -0.171 0.000 1.049 144 K CA 1.640 57.637 56.287 -0.483 0.000 0.931 144 K CB -0.300 32.034 32.500 -0.277 0.000 0.714 144 K HN 0.630 nan 8.250 nan 0.000 0.440 145 H N -0.376 118.548 119.070 -0.244 0.000 2.423 145 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 145 H C 2.208 177.461 175.328 -0.126 0.000 1.075 145 H CA 1.093 57.052 56.048 -0.149 0.000 1.342 145 H CB 0.202 29.878 29.762 -0.144 0.000 1.395 145 H HN 0.216 nan 8.280 nan 0.000 0.530 146 K N 0.474 120.840 120.400 -0.057 0.000 2.062 146 K HA -0.141 4.179 4.320 0.000 0.000 0.205 146 K C 1.442 178.106 176.600 0.107 0.000 1.051 146 K CA 1.050 57.323 56.287 -0.025 0.000 0.941 146 K CB 0.105 32.542 32.500 -0.105 0.000 0.719 146 K HN 0.234 nan 8.250 nan 0.000 0.440 147 W N 1.955 123.135 121.300 -0.199 0.000 2.576 147 W HA 0.062 4.722 4.660 0.000 0.000 0.270 147 W C 1.671 178.127 176.519 -0.104 0.000 1.255 147 W CA 0.330 57.548 57.345 -0.212 0.000 1.314 147 W CB -0.350 28.829 29.460 -0.468 0.000 1.101 147 W HN 0.233 nan 8.180 nan 0.000 0.595 148 E N 0.292 120.572 120.200 0.133 0.000 2.028 148 E HA -0.131 4.219 4.350 0.000 0.000 0.191 148 E C 2.332 178.783 176.600 -0.249 0.000 0.988 148 E CA 1.483 57.909 56.400 0.044 0.000 0.799 148 E CB -0.582 29.165 29.700 0.078 0.000 0.755 148 E HN 0.068 nan 8.360 nan 0.000 0.447 149 A N 1.115 123.842 122.820 -0.155 0.000 2.076 149 A HA -0.092 4.228 4.320 0.000 0.000 0.220 149 A C 2.106 179.564 177.584 -0.209 0.000 1.160 149 A CA 1.692 53.618 52.037 -0.186 0.000 0.653 149 A CB -0.313 18.653 19.000 -0.057 0.000 0.801 149 A HN 0.265 nan 8.150 nan 0.000 0.455 150 A N -2.162 120.577 122.820 -0.135 0.000 2.503 150 A HA 0.374 4.694 4.320 0.000 0.000 0.263 150 A C 0.382 177.993 177.584 0.045 0.000 1.258 150 A CA 0.038 52.068 52.037 -0.010 0.000 0.936 150 A CB -0.334 18.685 19.000 0.031 0.000 1.070 150 A HN 0.552 nan 8.150 nan 0.000 0.522 151 H N -0.964 118.157 119.070 0.084 0.000 2.604 151 H HA -0.141 4.415 4.556 0.000 0.000 0.321 151 H C 1.193 176.556 175.328 0.058 0.000 1.132 151 H CA 0.609 56.708 56.048 0.085 0.000 1.129 151 H CB -1.915 27.875 29.762 0.046 0.000 1.526 151 H HN 0.281 nan 8.280 nan 0.000 0.415 152 V N 0.033 120.016 119.914 0.114 0.000 2.358 152 V HA -0.271 3.849 4.120 0.000 0.000 0.246 152 V C 2.625 178.780 176.094 0.102 0.000 1.047 152 V CA 2.087 64.387 62.300 0.000 0.000 1.035 152 V CB -0.573 31.099 31.823 -0.251 0.000 0.658 152 V HN 0.734 nan 8.190 nan 0.000 0.452 153 A N 0.106 123.090 122.820 0.274 0.000 1.883 153 A HA -0.258 4.062 4.320 0.000 0.000 0.217 153 A C 2.104 179.686 177.584 -0.002 0.000 1.186 153 A CA 2.076 54.168 52.037 0.092 0.000 0.624 153 A CB -0.531 18.438 19.000 -0.053 0.000 0.822 153 A HN 0.563 nan 8.150 nan 0.000 0.444 154 E N -0.460 119.767 120.200 0.046 0.000 2.085 154 E HA -0.234 4.116 4.350 0.000 0.000 0.194 154 E C 2.152 178.744 176.600 -0.012 0.000 0.994 154 E CA 1.582 57.987 56.400 0.009 0.000 0.801 154 E CB -0.281 29.436 29.700 0.028 0.000 0.743 154 E HN 0.781 nan 8.360 nan 0.000 0.453 155 Q N -0.075 119.721 119.800 -0.008 0.000 2.119 155 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 155 Q C 2.010 177.987 176.000 -0.038 0.000 0.972 155 Q CA 0.897 56.683 55.803 -0.029 0.000 0.847 155 Q CB 0.020 28.728 28.738 -0.050 0.000 0.903 155 Q HN 0.309 nan 8.270 nan 0.000 0.433 156 L N -0.254 120.926 121.223 -0.071 0.000 2.109 156 L HA -0.132 4.208 4.340 0.000 0.000 0.207 156 L C 2.658 179.531 176.870 0.004 0.000 1.086 156 L CA 0.839 55.632 54.840 -0.077 0.000 0.760 156 L CB -0.394 41.549 42.059 -0.194 0.000 0.910 156 L HN 0.208 nan 8.230 nan 0.000 0.437 157 R N 0.446 120.919 120.500 -0.044 0.000 2.083 157 R HA -0.218 4.122 4.340 0.000 0.000 0.237 157 R C 2.313 178.570 176.300 -0.071 0.000 1.137 157 R CA 1.679 57.736 56.100 -0.071 0.000 0.951 157 R CB -0.249 29.996 30.300 -0.092 0.000 0.851 157 R HN 0.352 nan 8.270 nan 0.000 0.434 158 A N -0.082 122.718 122.820 -0.033 0.000 1.902 158 A HA -0.228 4.092 4.320 0.000 0.000 0.217 158 A C 1.999 179.596 177.584 0.020 0.000 1.181 158 A CA 1.427 53.447 52.037 -0.027 0.000 0.623 158 A CB -0.831 18.164 19.000 -0.009 0.000 0.818 158 A HN 0.637 nan 8.150 nan 0.000 0.443 159 Y N 0.421 120.696 120.300 -0.042 0.000 2.133 159 Y HA -0.145 4.405 4.550 0.000 0.000 0.287 159 Y C 1.972 177.907 175.900 0.058 0.000 1.134 159 Y CA 1.861 59.970 58.100 0.014 0.000 1.133 159 Y CB -0.361 38.104 38.460 0.009 0.000 0.987 159 Y HN 0.207 nan 8.280 nan 0.000 0.502 160 L N 0.287 121.540 121.223 0.051 0.000 1.970 160 L HA -0.253 4.087 4.340 0.000 0.000 0.212 160 L C 2.414 179.230 176.870 -0.091 0.000 1.071 160 L CA 2.095 56.952 54.840 0.029 0.000 0.751 160 L CB -0.673 41.495 42.059 0.182 0.000 0.889 160 L HN 0.289 nan 8.230 nan 0.000 0.432 161 E N -0.388 119.619 120.200 -0.322 0.000 2.265 161 E HA -0.113 4.237 4.350 0.000 0.000 0.196 161 E C 1.671 178.117 176.600 -0.257 0.000 0.996 161 E CA 0.819 56.866 56.400 -0.588 0.000 0.832 161 E CB -0.056 29.267 29.700 -0.629 0.000 0.756 161 E HN 0.614 nan 8.360 nan 0.000 0.491 162 G N 0.637 109.332 108.800 -0.175 0.000 2.601 162 G HA2 -0.082 3.878 3.960 0.000 0.000 0.214 162 G HA3 -0.082 3.878 3.960 0.000 0.000 0.214 162 G C 1.348 176.171 174.900 -0.129 0.000 2.067 162 G CA 0.453 45.480 45.100 -0.122 0.000 0.774 162 G HN 0.049 nan 8.290 nan 0.000 0.729 163 T N 0.497 114.974 114.554 -0.128 0.000 2.680 163 T HA -0.309 4.041 4.350 0.000 0.000 0.268 163 T C 2.281 176.908 174.700 -0.123 0.000 1.033 163 T CA 1.704 63.733 62.100 -0.118 0.000 1.152 163 T CB -0.849 68.061 68.868 0.069 0.000 0.859 163 T HN 0.385 nan 8.240 nan 0.000 0.452 164 c N 1.164 119.578 118.600 -0.310 0.000 2.425 164 c HA -0.038 4.532 4.570 0.000 0.000 0.277 164 c C 2.790 176.907 174.090 0.046 0.000 1.280 164 c CA 0.590 56.835 56.329 -0.140 0.000 1.744 164 c CB -1.323 41.024 42.510 -0.271 0.000 1.989 164 c HN 0.434 nan 8.230 nan 0.000 0.491 165 V N 0.642 120.562 119.914 0.010 0.000 2.358 165 V HA -0.168 3.952 4.120 0.000 0.000 0.246 165 V C 2.409 178.482 176.094 -0.036 0.000 1.047 165 V CA 2.282 64.602 62.300 0.033 0.000 1.035 165 V CB -0.790 31.081 31.823 0.081 0.000 0.658 165 V HN 0.587 nan 8.190 nan 0.000 0.452 166 E N -0.945 119.197 120.200 -0.098 0.000 2.077 166 E HA -0.249 4.101 4.350 0.000 0.000 0.193 166 E C 2.065 178.505 176.600 -0.267 0.000 0.989 166 E CA 1.762 58.043 56.400 -0.198 0.000 0.800 166 E CB -0.227 29.303 29.700 -0.283 0.000 0.746 166 E HN 0.707 nan 8.360 nan 0.000 0.452 167 W N 0.730 121.912 121.300 -0.196 0.000 2.355 167 W HA -0.180 4.480 4.660 0.000 0.000 0.309 167 W C 2.274 178.431 176.519 -0.604 0.000 1.206 167 W CA 0.055 57.148 57.345 -0.419 0.000 1.284 167 W CB -0.398 28.924 29.460 -0.230 0.000 1.145 167 W HN 0.138 nan 8.180 nan 0.000 0.502 168 L N 1.176 122.367 121.223 -0.054 0.000 2.012 168 L HA -0.186 4.154 4.340 0.000 0.000 0.210 168 L C 2.327 179.034 176.870 -0.270 0.000 1.073 168 L CA 1.893 56.676 54.840 -0.095 0.000 0.748 168 L CB -0.973 41.053 42.059 -0.055 0.000 0.891 168 L HN -0.057 nan 8.230 nan 0.000 0.431 169 R N -0.777 119.568 120.500 -0.258 0.000 2.080 169 R HA -0.230 4.110 4.340 0.000 0.000 0.236 169 R C 2.424 178.610 176.300 -0.191 0.000 1.137 169 R CA 1.867 57.806 56.100 -0.269 0.000 0.943 169 R CB -0.489 29.787 30.300 -0.040 0.000 0.846 169 R HN 0.355 nan 8.270 nan 0.000 0.431 170 R N 0.103 120.498 120.500 -0.175 0.000 2.094 170 R HA -0.219 4.121 4.340 0.000 0.000 0.239 170 R C 1.982 178.260 176.300 -0.037 0.000 1.137 170 R CA 1.889 57.921 56.100 -0.112 0.000 0.943 170 R CB -0.458 29.741 30.300 -0.168 0.000 0.850 170 R HN 0.218 nan 8.270 nan 0.000 0.433 171 Y N 0.504 120.757 120.300 -0.079 0.000 2.242 171 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 171 Y C 2.108 177.688 175.900 -0.533 0.000 1.137 171 Y CA 0.802 58.753 58.100 -0.249 0.000 1.181 171 Y CB -0.604 37.692 38.460 -0.273 0.000 0.989 171 Y HN 0.066 nan 8.280 nan 0.000 0.527 172 L N -0.348 120.659 121.223 -0.360 0.000 2.191 172 L HA -0.176 4.164 4.340 0.000 0.000 0.212 172 L C 2.245 178.964 176.870 -0.251 0.000 1.103 172 L CA 1.234 55.764 54.840 -0.515 0.000 0.769 172 L CB -0.226 41.248 42.059 -0.975 0.000 0.908 172 L HN 0.199 nan 8.230 nan 0.000 0.438 173 E N -0.498 119.647 120.200 -0.091 0.000 2.190 173 E HA -0.064 4.286 4.350 0.000 0.000 0.191 173 E C 1.786 178.367 176.600 -0.031 0.000 0.978 173 E CA 0.338 56.751 56.400 0.022 0.000 0.839 173 E CB -0.033 29.739 29.700 0.120 0.000 0.787 173 E HN 0.481 nan 8.360 nan 0.000 0.473 174 N N 0.824 119.503 118.700 -0.034 0.000 2.069 174 N HA -0.113 4.627 4.740 0.000 0.000 0.191 174 N C 1.638 177.099 175.510 -0.082 0.000 1.031 174 N CA 1.500 54.567 53.050 0.029 0.000 0.852 174 N CB -0.590 38.019 38.487 0.203 0.000 1.018 174 N HN 0.146 nan 8.380 nan 0.000 0.423 175 G N 0.520 109.036 108.800 -0.473 0.000 3.440 175 G HA2 -0.015 3.945 3.960 0.000 0.000 0.263 175 G HA3 -0.015 3.945 3.960 0.000 0.000 0.263 175 G C 1.162 175.785 174.900 -0.462 0.000 1.236 175 G CA -0.344 44.265 45.100 -0.818 0.000 0.927 175 G HN 0.206 nan 8.290 nan 0.000 0.530 176 K N 0.679 120.945 120.400 -0.223 0.000 2.044 176 K HA -0.147 4.173 4.320 0.000 0.000 0.210 176 K C 1.975 178.530 176.600 -0.074 0.000 1.049 176 K CA 1.353 57.573 56.287 -0.111 0.000 0.927 176 K CB 0.049 32.534 32.500 -0.025 0.000 0.713 176 K HN 0.244 nan 8.250 nan 0.000 0.443 177 E N -0.268 119.900 120.200 -0.052 0.000 2.204 177 E HA -0.117 4.233 4.350 0.000 0.000 0.194 177 E C 1.874 178.453 176.600 -0.035 0.000 0.989 177 E CA 1.145 57.532 56.400 -0.020 0.000 0.824 177 E CB -0.011 29.691 29.700 0.004 0.000 0.756 177 E HN 0.380 nan 8.360 nan 0.000 0.477 178 T N 1.270 115.778 114.554 -0.076 0.000 2.914 178 T HA 0.082 4.432 4.350 0.000 0.000 0.240 178 T C 2.121 176.747 174.700 -0.124 0.000 1.025 178 T CA 0.214 62.262 62.100 -0.087 0.000 1.198 178 T CB -0.152 68.714 68.868 -0.003 0.000 0.892 178 T HN 0.025 nan 8.240 nan 0.000 0.417 179 L N 0.968 122.075 121.223 -0.194 0.000 2.131 179 L HA -0.048 4.292 4.340 0.000 0.000 0.210 179 L C 1.972 178.856 176.870 0.024 0.000 1.092 179 L CA 1.331 56.097 54.840 -0.122 0.000 0.759 179 L CB -0.525 41.322 42.059 -0.353 0.000 0.903 179 L HN 0.310 nan 8.230 nan 0.000 0.435 180 Q N 0.461 120.265 119.800 0.007 0.000 2.217 180 Q HA 0.084 4.424 4.340 0.000 0.000 0.226 180 Q C 0.216 176.296 176.000 0.134 0.000 0.875 180 Q CA -0.273 55.599 55.803 0.114 0.000 0.974 180 Q CB 0.310 29.112 28.738 0.107 0.000 1.079 180 Q HN 0.300 nan 8.270 nan 0.000 0.463 181 R N 0.749 121.325 120.500 0.126 0.000 2.596 181 R HA 0.472 4.812 4.340 0.000 0.000 0.267 181 R C -0.527 175.915 176.300 0.236 0.000 1.026 181 R CA -0.045 56.135 56.100 0.133 0.000 1.087 181 R CB 1.169 31.506 30.300 0.062 0.000 1.132 181 R HN -0.020 nan 8.270 nan 0.000 0.531 182 T N -0.989 113.701 114.554 0.226 0.000 2.916 182 T HA 0.373 4.723 4.350 0.000 0.000 0.298 182 T C -1.172 173.691 174.700 0.272 0.000 1.031 182 T CA -0.936 61.351 62.100 0.312 0.000 0.993 182 T CB 1.697 70.723 68.868 0.264 0.000 1.045 182 T HN 0.509 nan 8.240 nan 0.000 0.454 183 D N 2.504 123.107 120.400 0.340 0.000 2.303 183 D HA 0.533 5.173 4.640 0.000 0.000 0.236 183 D C 0.225 176.683 176.300 0.263 0.000 1.068 183 D CA -0.202 53.953 54.000 0.258 0.000 0.830 183 D CB 1.780 42.721 40.800 0.236 0.000 1.109 183 D HN 0.931 nan 8.370 nan 0.000 0.496 184 A N 4.150 127.084 122.820 0.190 0.000 2.425 184 A HA 0.384 4.704 4.320 0.000 0.000 0.249 184 A C -2.076 175.557 177.584 0.082 0.000 1.084 184 A CA -0.962 51.156 52.037 0.136 0.000 0.781 184 A CB -0.083 18.987 19.000 0.118 0.000 1.019 184 A HN 0.329 nan 8.150 nan 0.000 0.490 185 P HA 0.112 nan 4.420 nan 0.000 0.268 185 P C -0.717 176.642 177.300 0.097 0.000 1.204 185 P CA 0.207 63.332 63.100 0.041 0.000 0.768 185 P CB 0.479 32.058 31.700 -0.201 0.000 0.842 186 K N 1.653 122.152 120.400 0.165 0.000 2.172 186 K HA 0.451 4.771 4.320 0.000 0.000 0.276 186 K C 0.522 177.248 176.600 0.210 0.000 1.013 186 K CA -0.306 56.070 56.287 0.148 0.000 0.913 186 K CB 0.938 33.512 32.500 0.123 0.000 1.055 186 K HN 0.518 nan 8.250 nan 0.000 0.461 187 T N -0.048 114.624 114.554 0.198 0.000 2.916 187 T HA 0.669 5.019 4.350 0.000 0.000 0.292 187 T C -0.794 174.126 174.700 0.366 0.000 1.064 187 T CA -1.009 61.248 62.100 0.263 0.000 1.011 187 T CB 1.446 70.397 68.868 0.139 0.000 1.152 187 T HN 0.958 nan 8.240 nan 0.000 0.510 188 H N -1.143 118.048 119.070 0.202 0.000 2.901 188 H HA 0.549 5.105 4.556 0.000 0.000 0.267 188 H C -1.910 173.630 175.328 0.352 0.000 1.434 188 H CA -1.158 55.015 56.048 0.209 0.000 1.215 188 H CB 0.961 30.799 29.762 0.126 0.000 1.825 188 H HN 0.838 nan 8.280 nan 0.000 0.470 189 M N 2.384 122.143 119.600 0.265 0.000 2.395 189 M HA 0.475 4.955 4.480 0.000 0.000 0.307 189 M C -1.093 175.422 176.300 0.359 0.000 1.091 189 M CA -0.487 55.012 55.300 0.332 0.000 0.919 189 M CB 2.342 35.237 32.600 0.492 0.000 1.662 189 M HN 0.943 nan 8.290 nan 0.000 0.440 190 T N -0.467 114.192 114.554 0.176 0.000 2.940 190 T HA 0.529 4.879 4.350 0.000 0.000 0.288 190 T C -0.960 173.495 174.700 -0.409 0.000 1.033 190 T CA -0.641 61.435 62.100 -0.040 0.000 1.033 190 T CB 1.553 70.427 68.868 0.010 0.000 1.079 190 T HN 0.780 nan 8.240 nan 0.000 0.496 191 H N 1.355 119.957 119.070 -0.780 0.000 2.934 191 H HA 0.346 4.902 4.556 0.000 0.000 0.340 191 H C -1.147 173.774 175.328 -0.678 0.000 1.008 191 H CA -0.522 55.002 56.048 -0.872 0.000 1.317 191 H CB 1.218 30.157 29.762 -1.371 0.000 1.670 191 H HN 0.774 nan 8.280 nan 0.000 0.516 192 H N 2.604 121.237 119.070 -0.728 0.000 3.664 192 H HA 0.721 5.277 4.556 0.000 0.000 0.282 192 H C -0.538 174.411 175.328 -0.633 0.000 1.666 192 H CA -0.439 55.292 56.048 -0.528 0.000 1.548 192 H CB 1.535 31.113 29.762 -0.306 0.000 1.247 192 H HN 0.649 nan 8.280 nan 0.000 0.857 193 A N 0.884 123.598 122.820 -0.175 0.000 2.429 193 A HA 0.400 4.720 4.320 0.000 0.000 0.289 193 A C -1.032 176.500 177.584 -0.086 0.000 1.043 193 A CA -0.524 51.417 52.037 -0.159 0.000 0.722 193 A CB 0.871 19.815 19.000 -0.094 0.000 1.243 193 A HN 0.259 nan 8.150 nan 0.000 0.415 194 V N 4.303 124.170 119.914 -0.079 0.000 2.352 194 V HA 0.322 4.442 4.120 0.000 0.000 0.253 194 V C 1.493 177.661 176.094 0.124 0.000 1.083 194 V CA 1.144 63.442 62.300 -0.004 0.000 0.993 194 V CB -0.942 30.865 31.823 -0.028 0.000 1.111 194 V HN 2.023 nan 8.190 nan 0.000 0.490 195 S N 4.157 119.890 115.700 0.055 0.000 4.159 195 S HA -0.353 4.117 4.470 0.000 0.000 0.538 195 S C 0.362 175.000 174.600 0.064 0.000 1.816 195 S CA 1.731 59.953 58.200 0.036 0.000 4.197 195 S CB -0.943 62.242 63.200 -0.024 0.000 0.648 195 S HN 0.738 nan 8.310 nan 0.000 0.454 196 D N 0.415 120.910 120.400 0.159 0.000 2.926 196 D HA 0.443 5.083 4.640 0.000 0.000 0.234 196 D C 0.041 176.489 176.300 0.247 0.000 1.434 196 D CA 0.421 54.508 54.000 0.145 0.000 0.951 196 D CB 0.452 41.283 40.800 0.051 0.000 1.500 196 D HN 0.834 nan 8.370 nan 0.000 0.558 197 H N -0.295 118.760 119.070 -0.024 0.000 1.989 197 H HA 0.236 4.792 4.556 0.000 0.000 0.131 197 H C -0.451 174.861 175.328 -0.027 0.000 0.960 197 H CA 0.085 56.121 56.048 -0.019 0.000 0.529 197 H CB 0.510 30.260 29.762 -0.020 0.000 0.442 197 H HN 0.201 nan 8.280 nan 0.000 0.320 198 E N 0.626 120.493 120.200 -0.556 0.000 2.352 198 E HA 0.754 5.104 4.350 0.000 0.000 0.280 198 E C -1.388 175.016 176.600 -0.327 0.000 0.930 198 E CA -0.544 55.563 56.400 -0.489 0.000 0.765 198 E CB 3.141 32.430 29.700 -0.685 0.000 1.219 198 E HN 0.477 nan 8.360 nan 0.000 0.434 199 A N 1.227 123.891 122.820 -0.259 0.000 2.380 199 A HA 0.727 5.047 4.320 0.000 0.000 0.315 199 A C -0.261 177.136 177.584 -0.311 0.000 1.101 199 A CA -0.725 51.148 52.037 -0.273 0.000 0.771 199 A CB 1.274 20.097 19.000 -0.295 0.000 1.287 199 A HN 0.534 nan 8.150 nan 0.000 0.436 200 T N 0.051 114.424 114.554 -0.301 0.000 2.856 200 T HA 0.615 4.965 4.350 0.000 0.000 0.292 200 T C -0.354 174.128 174.700 -0.363 0.000 0.980 200 T CA -0.329 61.583 62.100 -0.314 0.000 1.091 200 T CB 0.309 69.038 68.868 -0.233 0.000 0.936 200 T HN 0.412 nan 8.240 nan 0.000 0.503 201 L N 2.828 123.781 121.223 -0.451 0.000 2.305 201 L HA 0.565 4.905 4.340 0.000 0.000 0.284 201 L C 0.400 177.113 176.870 -0.262 0.000 1.013 201 L CA -0.809 53.777 54.840 -0.422 0.000 0.819 201 L CB 1.562 43.262 42.059 -0.599 0.000 1.227 201 L HN 0.661 nan 8.230 nan 0.000 0.417 202 R N 2.812 123.250 120.500 -0.103 0.000 2.494 202 R HA 0.508 4.848 4.340 0.000 0.000 0.305 202 R C -1.351 175.008 176.300 0.098 0.000 0.959 202 R CA -0.431 55.631 56.100 -0.064 0.000 0.864 202 R CB 1.697 31.775 30.300 -0.371 0.000 1.159 202 R HN 0.677 nan 8.270 nan 0.000 0.446 203 c N 6.238 124.943 118.600 0.174 0.000 2.281 203 c HA 0.596 5.166 4.570 0.000 0.000 0.325 203 c C -1.262 172.805 174.090 -0.039 0.000 1.282 203 c CA -0.619 55.775 56.329 0.108 0.000 1.640 203 c CB -0.375 42.147 42.510 0.019 0.000 2.288 203 c HN 0.905 nan 8.230 nan 0.000 0.507 204 W N 4.451 125.747 121.300 -0.006 0.000 2.587 204 W HA 0.635 5.295 4.660 0.000 0.000 0.324 204 W C -0.083 176.511 176.519 0.124 0.000 1.040 204 W CA -0.350 57.034 57.345 0.065 0.000 1.222 204 W CB 1.637 31.017 29.460 -0.134 0.000 1.381 204 W HN 0.935 nan 8.180 nan 0.000 0.483 205 A N 4.686 127.768 122.820 0.435 0.000 2.318 205 A HA 0.921 5.241 4.320 0.000 0.000 0.317 205 A C -1.279 176.655 177.584 0.584 0.000 1.159 205 A CA -0.579 51.676 52.037 0.362 0.000 0.799 205 A CB 0.683 19.724 19.000 0.067 0.000 1.194 205 A HN 0.694 nan 8.150 nan 0.000 0.479 206 L N 1.405 122.931 121.223 0.505 0.000 2.333 206 L HA 0.540 4.880 4.340 0.000 0.000 0.263 206 L C 0.837 177.902 176.870 0.325 0.000 1.014 206 L CA -0.465 54.618 54.840 0.405 0.000 0.820 206 L CB 2.036 44.258 42.059 0.273 0.000 1.352 206 L HN 1.186 nan 8.230 nan 0.000 0.421 207 S N 0.211 115.990 115.700 0.132 0.000 3.410 207 S HA -0.245 4.225 4.470 0.000 0.000 0.369 207 S C -0.372 174.305 174.600 0.128 0.000 0.961 207 S CA 0.869 59.097 58.200 0.047 0.000 1.248 207 S CB -2.541 60.690 63.200 0.051 0.000 0.914 207 S HN 0.538 nan 8.310 nan 0.000 0.497 208 F N -1.565 118.457 119.950 0.119 0.000 2.440 208 F HA 0.889 5.416 4.527 -0.000 0.000 0.328 208 F C -0.252 175.748 175.800 0.333 0.000 1.070 208 F CA -1.853 56.191 58.000 0.073 0.000 1.011 208 F CB 0.681 39.512 39.000 -0.282 0.000 1.226 208 F HN 0.218 nan 8.300 nan 0.000 0.491 209 Y N 2.695 123.238 120.300 0.405 0.000 2.482 209 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 209 Y C -2.890 173.303 175.900 0.489 0.000 1.091 209 Y CA -2.184 56.177 58.100 0.436 0.000 1.027 209 Y CB 2.464 41.110 38.460 0.310 0.000 1.306 209 Y HN 0.526 nan 8.280 nan 0.000 0.446 210 P HA 0.302 nan 4.420 nan 0.000 0.312 210 P C -0.241 176.955 177.300 -0.172 0.000 1.308 210 P CA 0.326 62.984 63.100 -0.735 0.000 0.743 210 P CB 1.065 32.375 31.700 -0.650 0.000 1.364 211 A N -1.112 121.377 122.820 -0.553 0.000 1.897 211 A HA -0.072 4.248 4.320 0.000 0.000 0.215 211 A C 1.127 178.694 177.584 -0.029 0.000 1.181 211 A CA 0.978 52.683 52.037 -0.554 0.000 0.620 211 A CB -1.390 16.897 19.000 -1.188 0.000 0.821 211 A HN 0.602 nan 8.150 nan 0.000 0.443 212 E N -0.308 119.831 120.200 -0.102 0.000 2.652 212 E HA 0.207 4.557 4.350 0.000 0.000 0.255 212 E C -0.633 175.995 176.600 0.046 0.000 0.952 212 E CA 0.554 56.922 56.400 -0.053 0.000 0.947 212 E CB -0.114 29.515 29.700 -0.118 0.000 0.912 212 E HN 0.382 nan 8.360 nan 0.000 0.489 213 I N 3.154 123.727 120.570 0.005 0.000 2.918 213 I HA 0.396 4.566 4.170 0.000 0.000 0.301 213 I C -1.358 174.716 176.117 -0.071 0.000 1.312 213 I CA -0.190 61.076 61.300 -0.057 0.000 1.007 213 I CB 2.465 40.283 38.000 -0.303 0.000 1.281 213 I HN 0.488 nan 8.210 nan 0.000 0.440 214 T N 6.978 121.486 114.554 -0.077 0.000 2.840 214 T HA 0.629 4.979 4.350 0.000 0.000 0.287 214 T C -0.867 173.790 174.700 -0.071 0.000 0.991 214 T CA -0.419 61.643 62.100 -0.063 0.000 0.964 214 T CB 0.903 69.743 68.868 -0.047 0.000 0.954 214 T HN 0.348 nan 8.240 nan 0.000 0.438 215 L N 3.363 124.546 121.223 -0.065 0.000 2.333 215 L HA 0.725 5.065 4.340 0.000 0.000 0.280 215 L C -0.078 176.765 176.870 -0.046 0.000 1.004 215 L CA -0.799 53.994 54.840 -0.077 0.000 0.820 215 L CB 1.778 43.790 42.059 -0.078 0.000 1.247 215 L HN 0.631 nan 8.230 nan 0.000 0.416 216 T N -0.921 113.597 114.554 -0.060 0.000 2.909 216 T HA 0.426 4.776 4.350 0.000 0.000 0.299 216 T C -1.239 173.460 174.700 -0.001 0.000 1.073 216 T CA -0.653 61.451 62.100 0.006 0.000 0.999 216 T CB 1.508 70.370 68.868 -0.010 0.000 1.098 216 T HN 0.335 nan 8.240 nan 0.000 0.477 217 W N 1.856 123.220 121.300 0.106 0.000 2.433 217 W HA 0.516 5.176 4.660 0.000 0.000 0.315 217 W C 0.366 176.968 176.519 0.140 0.000 1.087 217 W CA -0.470 56.968 57.345 0.157 0.000 1.205 217 W CB 1.218 30.764 29.460 0.144 0.000 1.288 217 W HN 0.440 nan 8.180 nan 0.000 0.504 218 Q N 2.985 123.069 119.800 0.473 0.000 2.399 218 Q HA 0.585 4.925 4.340 0.000 0.000 0.276 218 Q C -0.722 175.429 176.000 0.252 0.000 1.098 218 Q CA -1.276 54.695 55.803 0.281 0.000 0.827 218 Q CB 3.247 32.100 28.738 0.193 0.000 1.386 218 Q HN 0.434 nan 8.270 nan 0.000 0.443 219 R N 0.601 121.133 120.500 0.054 0.000 2.750 219 R HA 0.158 4.498 4.340 0.000 0.000 0.281 219 R C -0.513 175.730 176.300 -0.096 0.000 0.972 219 R CA -0.363 55.635 56.100 -0.169 0.000 0.912 219 R CB 0.997 31.086 30.300 -0.352 0.000 1.187 219 R HN 0.696 nan 8.270 nan 0.000 0.464 220 D N 1.442 121.772 120.400 -0.116 0.000 2.400 220 D HA -0.036 4.604 4.640 0.000 0.000 0.242 220 D C 1.136 177.398 176.300 -0.062 0.000 1.077 220 D CA 0.488 54.453 54.000 -0.058 0.000 0.943 220 D CB 0.232 41.006 40.800 -0.045 0.000 0.882 220 D HN 0.650 nan 8.370 nan 0.000 0.529 221 G N -0.900 107.849 108.800 -0.086 0.000 2.695 221 G HA2 0.192 4.152 3.960 0.000 0.000 0.219 221 G HA3 0.192 4.152 3.960 0.000 0.000 0.219 221 G C 0.894 175.775 174.900 -0.031 0.000 1.295 221 G CA 0.323 45.389 45.100 -0.056 0.000 0.882 221 G HN 0.167 nan 8.290 nan 0.000 0.570 222 E N -1.197 118.988 120.200 -0.025 0.000 2.159 222 E HA 0.111 4.461 4.350 0.000 0.000 0.122 222 E C -1.479 175.131 176.600 0.017 0.000 2.220 222 E CA -0.416 55.980 56.400 -0.006 0.000 1.302 222 E CB -0.349 29.346 29.700 -0.008 0.000 1.260 222 E HN 0.094 nan 8.360 nan 0.000 0.848 223 D N 0.676 121.088 120.400 0.020 0.000 2.163 223 D HA 0.615 5.255 4.640 0.000 0.000 0.248 223 D C -0.825 175.506 176.300 0.053 0.000 1.035 223 D CA 0.516 54.542 54.000 0.045 0.000 0.872 223 D CB 1.482 42.296 40.800 0.023 0.000 1.183 223 D HN 0.377 nan 8.370 nan 0.000 0.445 224 Q N 0.110 119.960 119.800 0.082 0.000 2.371 224 Q HA 0.387 4.727 4.340 0.000 0.000 0.244 224 Q C 0.028 176.073 176.000 0.076 0.000 0.882 224 Q CA -0.839 55.006 55.803 0.070 0.000 0.866 224 Q CB 0.158 nan 28.738 nan 0.000 1.399 224 Q HN 0.431 nan 8.270 nan 0.000 0.432 225 T N 0.881 115.468 114.554 0.055 0.000 3.496 225 T HA 0.053 4.403 4.350 0.000 0.000 0.253 225 T C 0.518 175.236 174.700 0.031 0.000 1.134 225 T CA 0.230 62.358 62.100 0.047 0.000 0.993 225 T CB -0.117 68.771 68.868 0.034 0.000 1.018 225 T HN 0.643 nan 8.240 nan 0.000 0.571 226 Q N 3.417 123.234 119.800 0.029 0.000 2.320 226 Q HA 0.120 4.460 4.340 0.000 0.000 0.262 226 Q C 0.143 176.135 176.000 -0.013 0.000 1.225 226 Q CA -0.293 55.515 55.803 0.010 0.000 0.916 226 Q CB -0.588 28.159 28.738 0.015 0.000 1.417 226 Q HN 0.500 nan 8.270 nan 0.000 0.462 227 D N 0.770 121.163 120.400 -0.011 0.000 4.216 227 D HA -0.232 4.408 4.640 0.000 0.000 0.187 227 D C -0.524 175.768 176.300 -0.014 0.000 1.247 227 D CA 0.823 54.817 54.000 -0.009 0.000 0.671 227 D CB -1.100 39.692 40.800 -0.013 0.000 1.061 227 D HN 0.308 nan 8.370 nan 0.000 0.511 228 T N 0.710 115.275 114.554 0.018 0.000 3.162 228 T HA 0.125 4.475 4.350 0.000 0.000 0.264 228 T C 0.311 175.061 174.700 0.084 0.000 0.959 228 T CA -0.636 61.504 62.100 0.066 0.000 1.118 228 T CB -0.359 68.601 68.868 0.154 0.000 0.979 228 T HN 0.464 nan 8.240 nan 0.000 0.679 229 E N 4.339 124.599 120.200 0.100 0.000 2.344 229 E HA 0.343 4.693 4.350 0.000 0.000 0.270 229 E C -0.575 176.075 176.600 0.084 0.000 1.021 229 E CA -0.630 55.831 56.400 0.102 0.000 0.887 229 E CB 0.876 30.677 29.700 0.169 0.000 0.997 229 E HN 0.482 nan 8.360 nan 0.000 0.429 230 L N 4.118 125.291 121.223 -0.084 0.000 2.372 230 L HA 0.302 4.642 4.340 0.000 0.000 0.274 230 L C -0.582 176.055 176.870 -0.387 0.000 0.988 230 L CA -1.229 53.499 54.840 -0.187 0.000 0.833 230 L CB 1.838 43.850 42.059 -0.079 0.000 1.236 230 L HN 0.652 nan 8.230 nan 0.000 0.410 231 V N 0.878 120.352 119.914 -0.732 0.000 2.644 231 V HA 0.409 4.529 4.120 0.000 0.000 0.295 231 V C 0.236 176.104 176.094 -0.377 0.000 1.053 231 V CA -0.758 61.133 62.300 -0.681 0.000 0.987 231 V CB 1.520 32.686 31.823 -1.094 0.000 1.006 231 V HN 0.849 nan 8.190 nan 0.000 0.472 232 E N 2.238 122.292 120.200 -0.243 0.000 2.502 232 E HA 0.046 4.396 4.350 0.000 0.000 0.261 232 E C 0.088 176.634 176.600 -0.090 0.000 0.974 232 E CA 0.093 56.412 56.400 -0.134 0.000 0.936 232 E CB 0.346 29.989 29.700 -0.095 0.000 0.926 232 E HN 0.928 nan 8.360 nan 0.000 0.459 233 T N 5.448 119.990 114.554 -0.020 0.000 2.933 233 T HA 0.017 4.367 4.350 0.000 0.000 0.306 233 T C 0.104 174.876 174.700 0.119 0.000 1.045 233 T CA 0.332 62.485 62.100 0.088 0.000 1.143 233 T CB 0.085 69.014 68.868 0.101 0.000 1.003 233 T HN 0.461 nan 8.240 nan 0.000 0.540 234 R N 2.768 123.376 120.500 0.180 0.000 2.750 234 R HA 0.594 4.934 4.340 0.000 0.000 0.281 234 R C -3.296 173.096 176.300 0.153 0.000 0.972 234 R CA -2.538 53.654 56.100 0.153 0.000 0.912 234 R CB 1.440 31.791 30.300 0.085 0.000 1.187 234 R HN 0.264 nan 8.270 nan 0.000 0.464 235 P HA 0.117 nan 4.420 nan 0.000 0.281 235 P C 0.032 177.208 177.300 -0.208 0.000 1.252 235 P CA -0.242 62.685 63.100 -0.289 0.000 0.778 235 P CB 1.687 33.247 31.700 -0.234 0.000 0.895 236 A N 3.403 126.055 122.820 -0.280 0.000 2.014 236 A HA 0.221 4.541 4.320 0.000 0.000 0.218 236 A C 1.700 179.199 177.584 -0.140 0.000 1.163 236 A CA 1.646 53.591 52.037 -0.153 0.000 0.652 236 A CB -1.311 17.606 19.000 -0.139 0.000 0.808 236 A HN 0.696 nan 8.150 nan 0.000 0.449 237 G N -0.369 108.313 108.800 -0.197 0.000 2.218 237 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 237 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 237 G C 0.426 175.250 174.900 -0.127 0.000 0.994 237 G CA 0.803 45.819 45.100 -0.139 0.000 0.637 237 G HN 0.759 nan 8.290 nan 0.000 0.505 238 D N 0.162 120.478 120.400 -0.141 0.000 2.369 238 D HA 0.426 5.066 4.640 0.000 0.000 0.211 238 D C 1.729 177.960 176.300 -0.116 0.000 1.077 238 D CA 0.733 54.669 54.000 -0.106 0.000 0.842 238 D CB -0.176 40.573 40.800 -0.084 0.000 0.947 238 D HN 1.606 nan 8.370 nan 0.000 0.509 239 G N -0.063 108.636 108.800 -0.167 0.000 2.211 239 G HA2 -0.190 3.770 3.960 0.000 0.000 0.201 239 G HA3 -0.190 3.770 3.960 0.000 0.000 0.201 239 G C 0.415 175.233 174.900 -0.135 0.000 0.997 239 G CA 0.206 45.226 45.100 -0.134 0.000 0.652 239 G HN 0.764 nan 8.290 nan 0.000 0.500 240 T N -1.475 112.909 114.554 -0.284 0.000 2.910 240 T HA 0.849 5.199 4.350 0.000 0.000 0.287 240 T C -0.386 173.918 174.700 -0.660 0.000 1.050 240 T CA -0.920 61.042 62.100 -0.230 0.000 1.011 240 T CB 2.500 71.316 68.868 -0.086 0.000 1.195 240 T HN 0.386 nan 8.240 nan 0.000 0.540 241 F N -0.302 119.350 119.950 -0.497 0.000 2.654 241 F HA 0.691 5.218 4.527 -0.000 0.000 0.334 241 F C 0.210 175.542 175.800 -0.780 0.000 1.078 241 F CA -0.953 56.653 58.000 -0.657 0.000 0.986 241 F CB 2.251 40.832 39.000 -0.699 0.000 1.362 241 F HN 0.588 nan 8.300 nan 0.000 0.498 242 Q N 0.756 120.514 119.800 -0.069 0.000 2.418 242 Q HA 0.615 4.955 4.340 0.000 0.000 0.282 242 Q C -1.585 174.663 176.000 0.413 0.000 1.044 242 Q CA -1.284 54.691 55.803 0.287 0.000 0.813 242 Q CB 3.853 32.763 28.738 0.286 0.000 1.428 242 Q HN 0.539 nan 8.270 nan 0.000 0.402 243 K N 1.360 122.044 120.400 0.473 0.000 2.587 243 K HA 0.513 4.833 4.320 0.000 0.000 0.276 243 K C -1.977 174.732 176.600 0.182 0.000 0.956 243 K CA -0.631 55.793 56.287 0.228 0.000 0.857 243 K CB 1.990 34.617 32.500 0.212 0.000 1.431 243 K HN 0.736 nan 8.250 nan 0.000 0.420 244 W N 1.011 122.240 121.300 -0.118 0.000 3.029 244 W HA 0.850 5.510 4.660 -0.000 0.000 0.339 244 W C -1.951 174.456 176.519 -0.187 0.000 1.198 244 W CA -1.108 56.039 57.345 -0.330 0.000 1.148 244 W CB 1.475 30.372 29.460 -0.939 0.000 1.451 244 W HN 0.693 nan 8.180 nan 0.000 0.564 245 A N 1.393 124.470 122.820 0.428 0.000 2.459 245 A HA 0.803 5.123 4.320 0.000 0.000 0.296 245 A C -1.591 176.339 177.584 0.575 0.000 1.039 245 A CA -0.499 51.820 52.037 0.471 0.000 0.698 245 A CB 1.181 20.365 19.000 0.307 0.000 1.261 245 A HN 1.338 nan 8.150 nan 0.000 0.405 246 A N 1.647 124.730 122.820 0.437 0.000 2.356 246 A HA 0.775 5.095 4.320 0.000 0.000 0.310 246 A C -0.264 177.234 177.584 -0.142 0.000 1.075 246 A CA -0.362 51.718 52.037 0.072 0.000 0.746 246 A CB 1.094 20.050 19.000 -0.073 0.000 1.221 246 A HN 2.015 nan 8.150 nan 0.000 0.443 247 V N 0.530 120.099 119.914 -0.576 0.000 2.732 247 V HA 0.786 4.906 4.120 0.000 0.000 0.310 247 V C 0.010 175.805 176.094 -0.498 0.000 1.053 247 V CA -0.884 61.087 62.300 -0.548 0.000 0.957 247 V CB 1.353 32.702 31.823 -0.789 0.000 1.018 247 V HN 0.572 nan 8.190 nan 0.000 0.452 248 V N 3.857 123.565 119.914 -0.344 0.000 2.439 248 V HA 0.667 4.787 4.120 0.000 0.000 0.282 248 V C 0.123 176.004 176.094 -0.355 0.000 1.039 248 V CA -0.067 62.044 62.300 -0.316 0.000 0.913 248 V CB 1.428 33.130 31.823 -0.202 0.000 0.983 248 V HN 1.038 nan 8.190 nan 0.000 0.460 249 V N 3.427 123.103 119.914 -0.398 0.000 2.925 249 V HA 0.744 4.864 4.120 0.000 0.000 0.311 249 V C -2.819 173.126 176.094 -0.247 0.000 1.104 249 V CA -2.730 59.331 62.300 -0.399 0.000 0.954 249 V CB 2.282 33.644 31.823 -0.768 0.000 1.022 249 V HN 0.660 nan 8.190 nan 0.000 0.427 250 P HA 0.154 nan 4.420 nan 0.000 0.271 250 P C 0.205 177.463 177.300 -0.069 0.000 1.226 250 P CA 0.331 63.376 63.100 -0.091 0.000 0.765 250 P CB 1.234 32.925 31.700 -0.015 0.000 0.835 251 S N 2.395 118.050 115.700 -0.075 0.000 3.456 251 S HA 0.327 4.797 4.470 0.000 0.000 0.229 251 S C 1.189 175.801 174.600 0.020 0.000 1.416 251 S CA 0.207 58.387 58.200 -0.032 0.000 1.197 251 S CB -1.530 61.648 63.200 -0.036 0.000 1.201 251 S HN 0.712 nan 8.310 nan 0.000 0.479 252 G N 1.146 109.962 108.800 0.027 0.000 4.247 252 G HA2 0.224 4.184 3.960 0.000 0.000 0.231 252 G HA3 0.224 4.184 3.960 0.000 0.000 0.231 252 G C -0.395 174.542 174.900 0.062 0.000 1.079 252 G CA -0.655 44.472 45.100 0.046 0.000 0.850 252 G HN 0.520 nan 8.290 nan 0.000 0.435 253 Q N 0.149 119.996 119.800 0.078 0.000 3.712 253 Q HA 0.428 4.768 4.340 0.000 0.000 0.242 253 Q C -0.137 175.986 176.000 0.204 0.000 0.837 253 Q CA -0.391 55.488 55.803 0.126 0.000 0.826 253 Q CB 0.563 29.372 28.738 0.119 0.000 1.529 253 Q HN 0.116 nan 8.270 nan 0.000 0.405 254 E N 1.066 121.363 120.200 0.161 0.000 2.427 254 E HA -0.146 4.204 4.350 0.000 0.000 0.196 254 E C 1.342 178.146 176.600 0.341 0.000 1.028 254 E CA 0.945 57.450 56.400 0.175 0.000 0.864 254 E CB 0.279 30.013 29.700 0.057 0.000 0.813 254 E HN 0.692 nan 8.360 nan 0.000 0.514 255 Q N 0.335 120.303 119.800 0.280 0.000 2.432 255 Q HA 0.016 4.356 4.340 0.000 0.000 0.205 255 Q C 1.418 177.541 176.000 0.205 0.000 0.945 255 Q CA 0.439 56.385 55.803 0.237 0.000 0.924 255 Q CB 0.004 28.832 28.738 0.151 0.000 1.016 255 Q HN 0.200 nan 8.270 nan 0.000 0.503 256 R N -0.091 120.530 120.500 0.201 0.000 2.328 256 R HA 0.024 4.364 4.340 0.000 0.000 0.207 256 R C -0.265 175.970 176.300 -0.109 0.000 1.056 256 R CA 0.565 56.658 56.100 -0.013 0.000 1.016 256 R CB 0.075 30.260 30.300 -0.191 0.000 0.872 256 R HN 0.234 nan 8.270 nan 0.000 0.471 257 Y N -0.101 120.313 120.300 0.190 0.000 2.377 257 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 257 Y C 0.357 176.532 175.900 0.457 0.000 1.011 257 Y CA -1.031 57.265 58.100 0.327 0.000 1.093 257 Y CB 1.991 40.598 38.460 0.244 0.000 1.201 257 Y HN -0.152 nan 8.280 nan 0.000 0.455 258 T N -0.984 113.906 114.554 0.560 0.000 2.886 258 T HA 0.447 4.797 4.350 0.000 0.000 0.292 258 T C -1.035 173.591 174.700 -0.122 0.000 1.012 258 T CA -0.762 61.452 62.100 0.191 0.000 0.982 258 T CB 1.105 69.993 68.868 0.034 0.000 1.018 258 T HN 0.754 nan 8.240 nan 0.000 0.451 259 c N 3.649 121.889 118.600 -0.600 0.000 2.307 259 c HA 0.644 5.214 4.570 0.000 0.000 0.340 259 c C -0.541 173.265 174.090 -0.473 0.000 1.275 259 c CA -0.259 55.559 56.329 -0.852 0.000 1.811 259 c CB -1.384 40.471 42.510 -1.091 0.000 2.372 259 c HN 1.017 nan 8.230 nan 0.000 0.531 260 H N 2.930 121.822 119.070 -0.297 0.000 2.476 260 H HA 0.592 5.148 4.556 0.000 0.000 0.328 260 H C -0.370 174.862 175.328 -0.158 0.000 1.073 260 H CA -0.270 55.679 56.048 -0.165 0.000 1.229 260 H CB 1.337 31.036 29.762 -0.105 0.000 1.432 260 H HN 0.453 nan 8.280 nan 0.000 0.477 261 V N 3.852 123.744 119.914 -0.037 0.000 2.448 261 V HA 0.341 4.461 4.120 0.000 0.000 0.295 261 V C -0.445 175.634 176.094 -0.024 0.000 1.025 261 V CA -0.880 61.385 62.300 -0.059 0.000 0.859 261 V CB 1.591 33.359 31.823 -0.090 0.000 0.988 261 V HN 0.738 nan 8.190 nan 0.000 0.431 262 Q N 3.581 123.365 119.800 -0.026 0.000 2.333 262 Q HA 0.636 4.976 4.340 0.000 0.000 0.267 262 Q C -0.820 175.192 176.000 0.021 0.000 1.012 262 Q CA -0.387 55.413 55.803 -0.005 0.000 0.824 262 Q CB 2.147 30.874 28.738 -0.017 0.000 1.290 262 Q HN 0.823 nan 8.270 nan 0.000 0.449 263 H N 1.035 120.054 119.070 -0.086 0.000 3.079 263 H HA 0.061 4.617 4.556 -0.000 0.000 0.356 263 H C -0.208 175.100 175.328 -0.034 0.000 1.221 263 H CA -0.253 55.743 56.048 -0.087 0.000 1.185 263 H CB 1.770 31.458 29.762 -0.124 0.000 1.882 263 H HN 0.948 nan 8.280 nan 0.000 0.543 264 E N 1.879 121.821 120.200 -0.431 0.000 2.515 264 E HA -0.037 4.313 4.350 0.000 0.000 0.201 264 E C 0.960 177.539 176.600 -0.036 0.000 1.071 264 E CA 0.900 57.173 56.400 -0.212 0.000 0.880 264 E CB 0.036 29.595 29.700 -0.237 0.000 0.828 264 E HN 0.664 nan 8.360 nan 0.000 0.540 265 G N 1.127 110.030 108.800 0.171 0.000 2.683 265 G HA2 0.071 4.031 3.960 0.000 0.000 0.213 265 G HA3 0.071 4.031 3.960 0.000 0.000 0.213 265 G C 0.667 175.672 174.900 0.175 0.000 1.142 265 G CA -0.298 44.973 45.100 0.285 0.000 0.793 265 G HN 0.106 nan 8.290 nan 0.000 0.534 266 L N 1.280 122.590 121.223 0.144 0.000 2.265 266 L HA 0.260 4.600 4.340 0.000 0.000 0.288 266 L C -1.163 175.738 176.870 0.052 0.000 1.058 266 L CA -1.675 53.216 54.840 0.084 0.000 0.809 266 L CB 1.843 43.942 42.059 0.068 0.000 1.179 266 L HN -0.053 nan 8.230 nan 0.000 0.429 267 P HA -0.155 nan 4.420 nan 0.000 0.216 267 P C -0.606 176.707 177.300 0.022 0.000 1.153 267 P CA 1.410 64.528 63.100 0.030 0.000 0.858 267 P CB 0.123 31.840 31.700 0.028 0.000 0.789 268 K N -2.059 118.354 120.400 0.021 0.000 2.468 268 K HA 0.529 4.849 4.320 0.000 0.000 0.252 268 K C -3.166 173.443 176.600 0.016 0.000 0.932 268 K CA -2.535 53.762 56.287 0.016 0.000 0.794 268 K CB 1.261 33.768 32.500 0.013 0.000 1.241 268 K HN -0.317 nan 8.250 nan 0.000 0.428 269 P HA -0.048 nan 4.420 nan 0.000 0.261 269 P C -0.734 176.568 177.300 0.003 0.000 1.183 269 P CA -0.320 62.791 63.100 0.018 0.000 0.761 269 P CB 0.185 31.906 31.700 0.035 0.000 0.785 270 L N 3.986 125.199 121.223 -0.017 0.000 2.397 270 L HA 0.253 4.593 4.340 0.000 0.000 0.271 270 L C 0.714 177.510 176.870 -0.122 0.000 1.148 270 L CA 0.930 55.740 54.840 -0.050 0.000 0.825 270 L CB 0.188 42.223 42.059 -0.040 0.000 1.117 270 L HN 0.328 nan 8.230 nan 0.000 0.456 271 T N 4.672 119.130 114.554 -0.161 0.000 2.792 271 T HA 0.660 5.010 4.350 0.000 0.000 0.280 271 T C -0.638 173.948 174.700 -0.190 0.000 0.990 271 T CA -0.393 61.527 62.100 -0.300 0.000 0.960 271 T CB 1.177 69.854 68.868 -0.319 0.000 0.939 271 T HN 0.206 nan 8.240 nan 0.000 0.439 272 L N 3.853 124.951 121.223 -0.209 0.000 2.386 272 L HA 0.735 5.075 4.340 0.000 0.000 0.271 272 L C -0.181 176.670 176.870 -0.030 0.000 0.993 272 L CA -0.679 54.108 54.840 -0.090 0.000 0.819 272 L CB 1.546 43.576 42.059 -0.048 0.000 1.294 272 L HN 0.529 nan 8.230 nan 0.000 0.414 273 R N 3.020 123.565 120.500 0.074 0.000 2.837 273 R HA 0.279 4.619 4.340 0.000 0.000 0.271 273 R C -1.322 175.134 176.300 0.261 0.000 0.993 273 R CA -0.777 55.443 56.100 0.201 0.000 0.931 273 R CB 1.016 31.411 30.300 0.159 0.000 1.206 273 R HN 0.786 nan 8.270 nan 0.000 0.474 274 W N 4.373 125.752 121.300 0.132 0.000 2.469 274 W HA 0.063 4.723 4.660 0.000 0.000 0.321 274 W C -0.766 175.773 176.519 0.033 0.000 1.415 274 W CA 0.058 57.451 57.345 0.079 0.000 1.308 274 W CB 0.756 30.250 29.460 0.056 0.000 1.368 274 W HN 0.504 nan 8.180 nan 0.000 0.546 275 E N 8.242 128.105 120.200 -0.562 0.000 2.217 275 E HA 0.102 4.452 4.350 0.000 0.000 0.279 275 E C -1.535 174.280 176.600 -1.308 0.000 1.068 275 E CA -1.348 54.643 56.400 -0.681 0.000 0.882 275 E CB 0.457 29.876 29.700 -0.468 0.000 1.039 275 E HN 0.310 nan 8.360 nan 0.000 0.418 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.787 63.100 -0.522 0.000 0.800 276 P CB 0.000 31.605 31.700 -0.158 0.000 0.726